(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H29N3O5S — CID 2362497

IUPAC(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C27H29N3O5S/c1-34-22-10-12-23(13-11-22)36(32,33)30-19-21-7-3-2-6-20(21)18-26(30)27(31)28-24-8-4-5-9-25(24)29-14-16-35-17-15-29/h2-13,26H,14-19H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyQXBBWHGCDMWSJN-AREMUKBSSA-N
MW507.61 g/mol
LogP3.29
Rot. Bonds6

About (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2362497) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2362497
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C27H29N3O5S/c1-34-22-10-12-23(13-11-22)36(32,33)30-19-21-7-3-2-6-20(21)18-26(30)27(31)28-24-8-4-5-9-25(24)29-14-16-35-17-15-29/h2-13,26H,14-19H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyQXBBWHGCDMWSJN-AREMUKBSSA-N
XLogP3.29
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
2-(4-methoxyphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3149456
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599334
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316
2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4854384

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2362497) is (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2N2CCOCC2)cc1.
What is the InChIKey of (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QXBBWHGCDMWSJN-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-34-22-10-12-23(13-11-22)36(32,33)30-19-21-7-3-2-6-20(21)18-26(30)27(31)28-24-8-4-5-9-25(24)29-14-16-35-17-15-29/h2-13,26H,14-19H2,1H3,(H,28,31)/t26-/m1/s1.
What are the key properties of (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2362497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).