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

C28H29Cl2N5O4S — CID 59478252

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccnnc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl2N5O4S/c1-40(38,39)34-23-8-4-5-9-24(23)35-26(21-11-10-18(29)14-22(21)30)25(19-6-2-3-7-20(19)28(35)37)27(36)31-15-17-12-13-32-33-16-17/h2-3,6-7,10-14,16,23-26,34H,4-5,8-9,15H2,1H3,(H,31,36)/t23-,24-,25+,26-/m0/s1
InChIKeyKTBRANPVFBYJDW-SSUZURRFSA-N
MW602.54 g/mol
LogP4.24
Rot. Bonds7

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

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478252) has the molecular formula C28H29Cl2N5O4S and a molecular weight of 602.54 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478252
Molecular FormulaC28H29Cl2N5O4S
Molecular Weight602.54 g/mol
Exact Mass601.13
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccnnc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl2N5O4S/c1-40(38,39)34-23-8-4-5-9-24(23)35-26(21-11-10-18(29)14-22(21)30)25(19-6-2-3-7-20(19)28(35)37)27(36)31-15-17-12-13-32-33-16-17/h2-3,6-7,10-14,16,23-26,34H,4-5,8-9,15H2,1H3,(H,31,36)/t23-,24-,25+,26-/m0/s1
InChIKeyKTBRANPVFBYJDW-SSUZURRFSA-N
XLogP4.24
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478207
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 118421505
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 137390339
5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59478607
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
CID 70850037
ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 137390246
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479117
(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
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(4-methylsulfonylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479148
[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate
CID 59478374
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrimidin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850013

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478252) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccnnc2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KTBRANPVFBYJDW-SSUZURRFSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4S/c1-40(38,39)34-23-8-4-5-9-24(23)35-26(21-11-10-18(29)14-22(21)30)25(19-6-2-3-7-20(19)28(35)37)27(36)31-15-17-12-13-32-33-16-17/h2-3,6-7,10-14,16,23-26,34H,4-5,8-9,15H2,1H3,(H,31,36)/t23-,24-,25+,26-/m0/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 602.54 g/mol, XLogP of 4.24, 7 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)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).