tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate

C24H33ClN4O3 — CID 178036730

IUPACtert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(Cl)cc3ccc(N4CCOCC4)cc23)CC1
InChIInChI=1S/C24H33ClN4O3/c1-24(2,3)32-23(30)27-18-7-5-17(6-8-18)26-22-20-15-19(29-10-12-31-13-11-29)9-4-16(20)14-21(25)28-22/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyBPQSNWJSLHDPON-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate (PubChem CID 178036730) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate
PubChem CID178036730
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Nametert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(Cl)cc3ccc(N4CCOCC4)cc23)CC1
InChIInChI=1S/C24H33ClN4O3/c1-24(2,3)32-23(30)27-18-7-5-17(6-8-18)26-22-20-15-19(29-10-12-31-13-11-29)9-4-16(20)14-21(25)28-22/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyBPQSNWJSLHDPON-UHFFFAOYSA-N
XLogP4.97
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[4-[(2-morpholin-4-yl-4-pyridinyl)oxy]cyclohexyl]carbamate
CID 126674600
tert-butyl N-[4-(4-morpholin-4-ylpyrimidin-2-yl)oxycyclohexyl]carbamate
CID 126674586
tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123685287
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
CID 68671662
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-cyclohexylcarbamate;2-morpholin-4-yl-1H-pyrimidin-6-one
CID 145268915
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate (CID 178036730) is tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2nc(Cl)cc3ccc(N4CCOCC4)cc23)CC1.
What is the InChIKey of tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate?
The InChIKey is BPQSNWJSLHDPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-24(2,3)32-23(30)27-18-7-5-17(6-8-18)26-22-20-15-19(29-10-12-31-13-11-29)9-4-16(20)14-21(25)28-22/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,26,28)(H,27,30).
What are the key properties of tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate has a molecular weight of 461.01 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 178036730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).