(3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H30Cl3N5O4S — CID 59478812

IUPAC(3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCn2cc(Cl)cn2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl3N5O4S/c1-41(39,40)34-23-8-4-5-9-24(23)36-26(21-11-10-17(29)14-22(21)31)25(19-6-2-3-7-20(19)28(36)38)27(37)32-12-13-35-16-18(30)15-33-35/h2-3,6-7,10-11,14-16,23-26,34H,4-5,8-9,12-13H2,1H3,(H,32,37)/t23-,24-,25+,26-/m0/s1
InChIKeyOWCHZJBORCOOFP-SSUZURRFSA-N
MW639.01 g/mol
LogP4.80
Rot. Bonds8

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

(3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478812) has the molecular formula C28H30Cl3N5O4S and a molecular weight of 639.01 g/mol. Its IUPAC name is (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478812
Molecular FormulaC28H30Cl3N5O4S
Molecular Weight639.01 g/mol
Exact Mass637.11
IUPAC Name(3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCn2cc(Cl)cn2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl3N5O4S/c1-41(39,40)34-23-8-4-5-9-24(23)36-26(21-11-10-17(29)14-22(21)31)25(19-6-2-3-7-20(19)28(36)38)27(37)32-12-13-35-16-18(30)15-33-35/h2-3,6-7,10-11,14-16,23-26,34H,4-5,8-9,12-13H2,1H3,(H,32,37)/t23-,24-,25+,26-/m0/s1
InChIKeyOWCHZJBORCOOFP-SSUZURRFSA-N
XLogP4.80
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.01
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-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)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 59478812) is (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCn2cc(Cl)cn2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OWCHZJBORCOOFP-SSUZURRFSA-N. The full InChI is InChI=1S/C28H30Cl3N5O4S/c1-41(39,40)34-23-8-4-5-9-24(23)36-26(21-11-10-17(29)14-22(21)31)25(19-6-2-3-7-20(19)28(36)38)27(37)32-12-13-35-16-18(30)15-33-35/h2-3,6-7,10-11,14-16,23-26,34H,4-5,8-9,12-13H2,1H3,(H,32,37)/t23-,24-,25+,26-/m0/s1.
What are the key properties of (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 639.01 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).