(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H27N3O5S — CID 51727682

IUPAC(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C25H27N3O5S/c1-16-12-17(2)27-24(29)22(16)14-26-25(30)23-13-18-6-4-5-7-19(18)15-28(23)34(31,32)21-10-8-20(33-3)9-11-21/h4-12,23H,13-15H2,1-3H3,(H,26,30)(H,27,29)/t23-/m1/s1
InChIKeyYZRGUKKJRQVMGD-HSZRJFAPSA-N
MW481.57 g/mol
LogP2.43
Rot. Bonds6

About (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51727682) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51727682
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C25H27N3O5S/c1-16-12-17(2)27-24(29)22(16)14-26-25(30)23-13-18-6-4-5-7-19(18)15-28(23)34(31,32)21-10-8-20(33-3)9-11-21/h4-12,23H,13-15H2,1-3H3,(H,26,30)(H,27,29)/t23-/m1/s1
InChIKeyYZRGUKKJRQVMGD-HSZRJFAPSA-N
XLogP2.43
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-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-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42904668
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51727682) is (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1.
What is the InChIKey of (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YZRGUKKJRQVMGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-16-12-17(2)27-24(29)22(16)14-26-25(30)23-13-18-6-4-5-7-19(18)15-28(23)34(31,32)21-10-8-20(33-3)9-11-21/h4-12,23H,13-15H2,1-3H3,(H,26,30)(H,27,29)/t23-/m1/s1.
What are the key properties of (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51727682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).