(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide

C32H32ClN5O6S2 — CID 89030015

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(-c3nc(=S)o[nH]3)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H32ClN5O6S2/c1-46(41,42)37-25-11-4-5-12-26(25)38-28(20-13-15-22(33)16-14-20)27(23-9-2-3-10-24(23)31(38)40)30(39)36-43-18-19-7-6-8-21(17-19)29-34-32(45)44-35-29/h2-3,6-10,13-17,25-28,37H,4-5,11-12,18H2,1H3,(H,36,39)(H,34,35,45)/t25-,26-,27+,28-/m0/s1
InChIKeyOICRHUQPVGPIFP-BPXGVECKSA-N
MW682.22 g/mol
LogP5.44
Rot. Bonds9

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89030015) has the molecular formula C32H32ClN5O6S2 and a molecular weight of 682.22 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID89030015
Molecular FormulaC32H32ClN5O6S2
Molecular Weight682.22 g/mol
Exact Mass681.15
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(-c3nc(=S)o[nH]3)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H32ClN5O6S2/c1-46(41,42)37-25-11-4-5-12-26(25)38-28(20-13-15-22(33)16-14-20)27(23-9-2-3-10-24(23)31(38)40)30(39)36-43-18-19-7-6-8-21(17-19)29-34-32(45)44-35-29/h2-3,6-10,13-17,25-28,37H,4-5,11-12,18H2,1H3,(H,36,39)(H,34,35,45)/t25-,26-,27+,28-/m0/s1
InChIKeyOICRHUQPVGPIFP-BPXGVECKSA-N
XLogP5.44
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.22
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide (CID 89030015) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(-c3nc(=S)o[nH]3)c2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OICRHUQPVGPIFP-BPXGVECKSA-N. The full InChI is InChI=1S/C32H32ClN5O6S2/c1-46(41,42)37-25-11-4-5-12-26(25)38-28(20-13-15-22(33)16-14-20)27(23-9-2-3-10-24(23)31(38)40)30(39)36-43-18-19-7-6-8-21(17-19)29-34-32(45)44-35-29/h2-3,6-10,13-17,25-28,37H,4-5,11-12,18H2,1H3,(H,36,39)(H,34,35,45)/t25-,26-,27+,28-/m0/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 682.22 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89030015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).