tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride

C127H172Cl8FN21O17 — CID 161051050

IUPACtert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)NC1CCC(O)CC1.Cl.Cl.N#Cc1ccc(F)cc1Cl.O=C(O)c1ccc(N2CCC(CO)CC2)nn1.[C-]#[N+]c1ccc(OC2CCC(N)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(N)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(C=O)CC4)nn3)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CO)CC4)nn3)CC2)cc1Cl
InChIInChI=1S/C24H28ClN5O3.C24H26ClN5O3.C18H23ClN2O3.2C13H15ClN2O.C11H15N3O3.C11H21NO3.C7H3ClFN.6CH4.2ClH/c2*1-26-21-7-6-19(14-20(21)25)33-18-4-2-17(3-5-18)27-24(32)22-8-9-23(29-28-22)30-12-10-16(15-31)11-13-30;1-18(2,3)24-17(22)21-12-5-7-13(8-6-12)23-14-9-10-16(20-4)15(19)11-14;2*1-16-13-7-6-11(8-12(13)14)17-10-4-2-9(15)3-5-10;15-7-8-3-5-14(6-4-8)10-2-1-9(11(16)17)12-13-10;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;8-7-3-6(9)2-1-5(7)4-10;;;;;;;;/h6-9,14,16-18,31H,2-5,10-13,15H2,(H,27,32);6-9,14-18H,2-5,10-13H2,(H,27,32);9-13H,5-8H2,1-3H3,(H,21,22);2*6-10H,2-5,15H2;1-2,8,15H,3-7H2,(H,16,17);8-9,13H,4-7H2,1-3H3,(H,12,14);1-3H;6*1H4;2*1H
InChIKeyXHMHBPGQRCMOKJ-UHFFFAOYSA-N
MW2567.52 g/mol
LogP29.62
Rot. Bonds23

About tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride

tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride (PubChem CID 161051050) has the molecular formula C127H172Cl8FN21O17 and a molecular weight of 2567.52 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride
PubChem CID161051050
Molecular FormulaC127H172Cl8FN21O17
Molecular Weight2567.52 g/mol
Exact Mass2562.07
IUPAC Nametert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)NC1CCC(O)CC1.Cl.Cl.N#Cc1ccc(F)cc1Cl.O=C(O)c1ccc(N2CCC(CO)CC2)nn1.[C-]#[N+]c1ccc(OC2CCC(N)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(N)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(C=O)CC4)nn3)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CO)CC4)nn3)CC2)cc1Cl
InChIInChI=1S/C24H28ClN5O3.C24H26ClN5O3.C18H23ClN2O3.2C13H15ClN2O.C11H15N3O3.C11H21NO3.C7H3ClFN.6CH4.2ClH/c2*1-26-21-7-6-19(14-20(21)25)33-18-4-2-17(3-5-18)27-24(32)22-8-9-23(29-28-22)30-12-10-16(15-31)11-13-30;1-18(2,3)24-17(22)21-12-5-7-13(8-6-12)23-14-9-10-16(20-4)15(19)11-14;2*1-16-13-7-6-11(8-12(13)14)17-10-4-2-9(15)3-5-10;15-7-8-3-5-14(6-4-8)10-2-1-9(11(16)17)12-13-10;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;8-7-3-6(9)2-1-5(7)4-10;;;;;;;;/h6-9,14,16-18,31H,2-5,10-13,15H2,(H,27,32);6-9,14-18H,2-5,10-13H2,(H,27,32);9-13H,5-8H2,1-3H3,(H,21,22);2*6-10H,2-5,15H2;1-2,8,15H,3-7H2,(H,16,17);8-9,13H,4-7H2,1-3H3,(H,12,14);1-3H;6*1H4;2*1H
InChIKeyXHMHBPGQRCMOKJ-UHFFFAOYSA-N
XLogP29.62
TPSA480.76 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002567.52
LogP ≤ 529.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride with MolForge

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Related Compounds

tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 169195103
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide;N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(piperazin-1-ylmethyl)piperidin-1-yl]pyridazine-3-carboxamide;5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 167588908
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-formylmorpholin-4-yl]pyridazine-3-carboxamide
CID 169195094
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(9-hydroxy-2-azaspiro[5.5]undecan-2-yl)pyridazine-3-carboxamide
CID 176986460
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(3-oxocyclohexyl)oxypiperidin-1-yl]pyridazine-3-carboxamide
CID 176985603
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 176986293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride (CID 161051050) is tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride is C.C.C.C.C.C.CC(C)(C)OC(=O)NC1CCC(O)CC1.Cl.Cl.N#Cc1ccc(F)cc1Cl.O=C(O)c1ccc(N2CCC(CO)CC2)nn1.[C-]#[N+]c1ccc(OC2CCC(N)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(N)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(C=O)CC4)nn3)CC2)cc1Cl.[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CO)CC4)nn3)CC2)cc1Cl.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride?
The InChIKey is XHMHBPGQRCMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3.C24H26ClN5O3.C18H23ClN2O3.2C13H15ClN2O.C11H15N3O3.C11H21NO3.C7H3ClFN.6CH4.2ClH/c2*1-26-21-7-6-19(14-20(21)25)33-18-4-2-17(3-5-18)27-24(32)22-8-9-23(29-28-22)30-12-10-16(15-31)11-13-30;1-18(2,3)24-17(22)21-12-5-7-13(8-6-12)23-14-9-10-16(20-4)15(19)11-14;2*1-16-13-7-6-11(8-12(13)14)17-10-4-2-9(15)3-5-10;15-7-8-3-5-14(6-4-8)10-2-1-9(11(16)17)12-13-10;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;8-7-3-6(9)2-1-5(7)4-10;;;;;;;;/h6-9,14,16-18,31H,2-5,10-13,15H2,(H,27,32);6-9,14-18H,2-5,10-13H2,(H,27,32);9-13H,5-8H2,1-3H3,(H,21,22);2*6-10H,2-5,15H2;1-2,8,15H,3-7H2,(H,16,17);8-9,13H,4-7H2,1-3H3,(H,12,14);1-3H;6*1H4;2*1H.
What are the key properties of tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride?
tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride has a molecular weight of 2567.52 g/mol, XLogP of 29.62, 23 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;2-chloro-4-fluorobenzonitrile;bis(4-(3-chloro-4-isocyanophenoxy)cyclohexan-1-amine);N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide;6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylic acid;methane;dihydrochloride is sourced from PubChem (CID 161051050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).