tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride

C88H123BCl5N13O8 — CID 167703735

IUPACtert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(CC2=CCCCC2)cn1.CC(C)(C)OC(N)=O.Cl.Cl.ClCc1ccc(Cl)nc1.Clc1ccc(CC2=CCCCC2)cn1.Cn1nc(C(=O)Nc2ccc(CC3CCCCC3)cn2)ccc1=O.Nc1ccc(CC2=CCCCC2)cn1.Nc1ccc(CC2CCCCC2)cn1.OB(O)C1=CCCCC1
InChIInChI=1S/C18H22N4O2.C17H24N2O2.C12H14ClN.C12H18N2.C12H16N2.C6H11BO2.C6H5Cl2N.C5H11NO2.2ClH/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;1-17(2,3)21-16(20)19-15-10-9-14(12-18-15)11-13-7-5-4-6-8-13;3*13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-3-5-1-2-6(8)9-4-5;1-5(2,3)8-4(6)7;;/h7-10,12-13H,2-6,11H2,1H3,(H,19,20,24);7,9-10,12H,4-6,8,11H2,1-3H3,(H,18,19,20);4,6-7,9H,1-3,5,8H2;6-7,9-10H,1-5,8H2,(H2,13,14);4,6-7,9H,1-3,5,8H2,(H2,13,14);4,8-9H,1-3,5H2;1-2,4H,3H2;1-3H3,(H2,6,7);2*1H
InChIKeyPUQDXVJVDDFFCS-UHFFFAOYSA-N
MW1679.11 g/mol
LogP20.99
Rot. Bonds15

About tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride

tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride (PubChem CID 167703735) has the molecular formula C88H123BCl5N13O8 and a molecular weight of 1679.11 g/mol. Its IUPAC name is tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride
PubChem CID167703735
Molecular FormulaC88H123BCl5N13O8
Molecular Weight1679.11 g/mol
Exact Mass1675.82
IUPAC Nametert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(CC2=CCCCC2)cn1.CC(C)(C)OC(N)=O.Cl.Cl.ClCc1ccc(Cl)nc1.Clc1ccc(CC2=CCCCC2)cn1.Cn1nc(C(=O)Nc2ccc(CC3CCCCC3)cn2)ccc1=O.Nc1ccc(CC2=CCCCC2)cn1.Nc1ccc(CC2CCCCC2)cn1.OB(O)C1=CCCCC1
InChIInChI=1S/C18H22N4O2.C17H24N2O2.C12H14ClN.C12H18N2.C12H16N2.C6H11BO2.C6H5Cl2N.C5H11NO2.2ClH/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;1-17(2,3)21-16(20)19-15-10-9-14(12-18-15)11-13-7-5-4-6-8-13;3*13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-3-5-1-2-6(8)9-4-5;1-5(2,3)8-4(6)7;;/h7-10,12-13H,2-6,11H2,1H3,(H,19,20,24);7,9-10,12H,4-6,8,11H2,1-3H3,(H,18,19,20);4,6-7,9H,1-3,5,8H2;6-7,9-10H,1-5,8H2,(H2,13,14);4,6-7,9H,1-3,5,8H2,(H2,13,14);4,8-9H,1-3,5H2;1-2,4H,3H2;1-3H3,(H2,6,7);2*1H
InChIKeyPUQDXVJVDDFFCS-UHFFFAOYSA-N
XLogP20.99
TPSA324.48 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001679.11
LogP ≤ 520.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride?
The IUPAC name of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride (CID 167703735) is tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride.
What is the SMILES notation for tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride?
The canonical SMILES for tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride is CC(C)(C)OC(=O)Nc1ccc(CC2=CCCCC2)cn1.CC(C)(C)OC(N)=O.Cl.Cl.ClCc1ccc(Cl)nc1.Clc1ccc(CC2=CCCCC2)cn1.Cn1nc(C(=O)Nc2ccc(CC3CCCCC3)cn2)ccc1=O.Nc1ccc(CC2=CCCCC2)cn1.Nc1ccc(CC2CCCCC2)cn1.OB(O)C1=CCCCC1.
What is the InChIKey of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride?
The InChIKey is PUQDXVJVDDFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C17H24N2O2.C12H14ClN.C12H18N2.C12H16N2.C6H11BO2.C6H5Cl2N.C5H11NO2.2ClH/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;1-17(2,3)21-16(20)19-15-10-9-14(12-18-15)11-13-7-5-4-6-8-13;3*13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-3-5-1-2-6(8)9-4-5;1-5(2,3)8-4(6)7;;/h7-10,12-13H,2-6,11H2,1H3,(H,19,20,24);7,9-10,12H,4-6,8,11H2,1-3H3,(H,18,19,20);4,6-7,9H,1-3,5,8H2;6-7,9-10H,1-5,8H2,(H2,13,14);4,6-7,9H,1-3,5,8H2,(H2,13,14);4,8-9H,1-3,5H2;1-2,4H,3H2;1-3H3,(H2,6,7);2*1H.
What are the key properties of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride?
tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride has a molecular weight of 1679.11 g/mol, XLogP of 20.99, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;5-(cyclohexylmethyl)pyridin-2-amine;N-[5-(cyclohexylmethyl)-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 167703735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).