(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C31H33Cl2N5O6S — CID 118358372

IUPAC(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(=O)Nc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C31H33Cl2N5O6S/c1-18(39)34-27-13-7-8-20(35-27)17-44-36-30(40)28-21-9-3-4-10-22(21)31(41)38(29(28)23-15-14-19(32)16-24(23)33)26-12-6-5-11-25(26)37-45(2,42)43/h3-4,7-10,13-16,25-26,28-29,37H,5-6,11-12,17H2,1-2H3,(H,36,40)(H,34,35,39)/t25-,26-,28+,29-/m0/s1
InChIKeyFZDFVLDUOSUEHZ-KGKLHAENSA-N
MW674.61 g/mol
LogP4.74
Rot. Bonds9

About (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118358372) has the molecular formula C31H33Cl2N5O6S and a molecular weight of 674.61 g/mol. Its IUPAC name is (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID118358372
Molecular FormulaC31H33Cl2N5O6S
Molecular Weight674.61 g/mol
Exact Mass673.15
IUPAC Name(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(=O)Nc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C31H33Cl2N5O6S/c1-18(39)34-27-13-7-8-20(35-27)17-44-36-30(40)28-21-9-3-4-10-22(21)31(41)38(29(28)23-15-14-19(32)16-24(23)33)26-12-6-5-11-25(26)37-45(2,42)43/h3-4,7-10,13-16,25-26,28-29,37H,5-6,11-12,17H2,1-2H3,(H,36,40)(H,34,35,39)/t25-,26-,28+,29-/m0/s1
InChIKeyFZDFVLDUOSUEHZ-KGKLHAENSA-N
XLogP4.74
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.61
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118358372) is (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-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-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(=O)Nc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FZDFVLDUOSUEHZ-KGKLHAENSA-N. The full InChI is InChI=1S/C31H33Cl2N5O6S/c1-18(39)34-27-13-7-8-20(35-27)17-44-36-30(40)28-21-9-3-4-10-22(21)31(41)38(29(28)23-15-14-19(32)16-24(23)33)26-12-6-5-11-25(26)37-45(2,42)43/h3-4,7-10,13-16,25-26,28-29,37H,5-6,11-12,17H2,1-2H3,(H,36,40)(H,34,35,39)/t25-,26-,28+,29-/m0/s1.
What are the key properties of (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 674.61 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118358372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).