(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H33Cl2N5O4S — CID 137389810

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)NC1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCn2cc3ccccc3n2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H33Cl2N5O4S/c1-44(42,43)37-27-12-6-7-13-28(27)39-30(24-15-14-21(33)18-25(24)34)29(22-9-3-4-10-23(22)32(39)41)31(40)35-16-17-38-19-20-8-2-5-11-26(20)36-38/h2-5,8-11,14-15,18-19,27-30,37H,6-7,12-13,16-17H2,1H3,(H,35,40)/t27?,28-,29+,30-/m0/s1
InChIKeyJUIDJRDTIVSZFS-ZGISXQDKSA-N
MW654.62 g/mol
LogP5.30
Rot. Bonds8

About (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137389810) has the molecular formula C32H33Cl2N5O4S and a molecular weight of 654.62 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID137389810
Molecular FormulaC32H33Cl2N5O4S
Molecular Weight654.62 g/mol
Exact Mass653.16
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)NC1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCn2cc3ccccc3n2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H33Cl2N5O4S/c1-44(42,43)37-27-12-6-7-13-28(27)39-30(24-15-14-21(33)18-25(24)34)29(22-9-3-4-10-23(22)32(39)41)31(40)35-16-17-38-19-20-8-2-5-11-26(20)36-38/h2-5,8-11,14-15,18-19,27-30,37H,6-7,12-13,16-17H2,1H3,(H,35,40)/t27?,28-,29+,30-/m0/s1
InChIKeyJUIDJRDTIVSZFS-ZGISXQDKSA-N
XLogP5.30
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 137389810) is (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)NC1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCn2cc3ccccc3n2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JUIDJRDTIVSZFS-ZGISXQDKSA-N. The full InChI is InChI=1S/C32H33Cl2N5O4S/c1-44(42,43)37-27-12-6-7-13-28(27)39-30(24-15-14-21(33)18-25(24)34)29(22-9-3-4-10-23(22)32(39)41)31(40)35-16-17-38-19-20-8-2-5-11-26(20)36-38/h2-5,8-11,14-15,18-19,27-30,37H,6-7,12-13,16-17H2,1H3,(H,35,40)/t27?,28-,29+,30-/m0/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 654.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137389810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).