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

C34H44ClN5O4S — CID 58786690

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1)S(C)(=O)=O
InChIInChI=1S/C34H44ClN5O4S/c1-3-40(45(2,43)44)24-32(26-9-5-4-6-10-26)38-17-19-39(20-18-38)34(42)31(21-25-13-15-29(35)16-14-25)37-33(41)30-22-27-11-7-8-12-28(27)23-36-30/h7-8,11-16,22-23,26,31-32H,3-6,9-10,17-21,24H2,1-2H3,(H,37,41)/t31-,32?/m1/s1
InChIKeyZJBXELQVLWJVNG-XGDNGBMYSA-N
MW654.28 g/mol
LogP4.60
Rot. Bonds11

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

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (PubChem CID 58786690) has the molecular formula C34H44ClN5O4S and a molecular weight of 654.28 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
PubChem CID58786690
Molecular FormulaC34H44ClN5O4S
Molecular Weight654.28 g/mol
Exact Mass653.28
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1)S(C)(=O)=O
InChIInChI=1S/C34H44ClN5O4S/c1-3-40(45(2,43)44)24-32(26-9-5-4-6-10-26)38-17-19-39(20-18-38)34(42)31(21-25-13-15-29(35)16-14-25)37-33(41)30-22-27-11-7-8-12-28(27)23-36-30/h7-8,11-16,22-23,26,31-32H,3-6,9-10,17-21,24H2,1-2H3,(H,37,41)/t31-,32?/m1/s1
InChIKeyZJBXELQVLWJVNG-XGDNGBMYSA-N
XLogP4.60
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]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-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (CID 58786690) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]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-[ethyl(methylsulfonyl)amino]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-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The InChIKey is ZJBXELQVLWJVNG-XGDNGBMYSA-N. The full InChI is InChI=1S/C34H44ClN5O4S/c1-3-40(45(2,43)44)24-32(26-9-5-4-6-10-26)38-17-19-39(20-18-38)34(42)31(21-25-13-15-29(35)16-14-25)37-33(41)30-22-27-11-7-8-12-28(27)23-36-30/h7-8,11-16,22-23,26,31-32H,3-6,9-10,17-21,24H2,1-2H3,(H,37,41)/t31-,32?/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 654.28 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 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-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58786690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).