N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide

C32H40ClN5O4S — CID 58786720

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCS(=O)(=O)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C32H40ClN5O4S/c1-43(41,42)35-22-30(24-7-3-2-4-8-24)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)36-31(39)28-20-25-9-5-6-10-26(25)21-34-28/h5-6,9-14,20-21,24,29-30,35H,2-4,7-8,15-19,22H2,1H3,(H,36,39)/t29-,30?/m1/s1
InChIKeyYAAFRKPCUXYTQK-IDCGIGBZSA-N
MW626.22 g/mol
LogP3.87
Rot. Bonds10

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (PubChem CID 58786720) has the molecular formula C32H40ClN5O4S and a molecular weight of 626.22 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
PubChem CID58786720
Molecular FormulaC32H40ClN5O4S
Molecular Weight626.22 g/mol
Exact Mass625.25
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCS(=O)(=O)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C32H40ClN5O4S/c1-43(41,42)35-22-30(24-7-3-2-4-8-24)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)36-31(39)28-20-25-9-5-6-10-26(25)21-34-28/h5-6,9-14,20-21,24,29-30,35H,2-4,7-8,15-19,22H2,1H3,(H,36,39)/t29-,30?/m1/s1
InChIKeyYAAFRKPCUXYTQK-IDCGIGBZSA-N
XLogP3.87
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.22
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 25186569
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 169423249
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11091738
(2R)-N-[(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-4-pyridin-2-ylbutanamide
CID 44426237
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)isoquinoline-3-carboxamide
CID 10304463
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-{2-[(methyl-pyridin-3-ylmethyl-amino)-methyl]-phenyl}-piperazin-1-yl)-2-oxo-ethyl]-amide
CID 11308184
Naphthalene-1-carboxylic acid {(S)-2-(4-chloro-phenyl)-1-[(S)-1-(pyridin-3-ylcarbamoyl)-ethylcarbamoyl]-ethyl}-amide
CID 44281668
Isoquinoline-1-carboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 44399272
N-[(8R)-4-(6-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]methanesulfonamide
CID 89605602
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408321
EDJ-MED-015fb6b4-2
CID 169423086

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (CID 58786720) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is CS(=O)(=O)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The InChIKey is YAAFRKPCUXYTQK-IDCGIGBZSA-N. The full InChI is InChI=1S/C32H40ClN5O4S/c1-43(41,42)35-22-30(24-7-3-2-4-8-24)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)36-31(39)28-20-25-9-5-6-10-26(25)21-34-28/h5-6,9-14,20-21,24,29-30,35H,2-4,7-8,15-19,22H2,1H3,(H,36,39)/t29-,30?/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 626.22 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58786720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).