(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C30H33N3O3S — CID 146193493

IUPAC(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H33N3O3S/c1-4-37(35,36)27-12-9-23(10-13-27)19-32-30(34)26-11-14-28-25(17-26)15-16-33(29(28)21(2)3)20-24-7-5-22(18-31)6-8-24/h5-14,17,21,29H,4,15-16,19-20H2,1-3H3,(H,32,34)/t29-/m0/s1
InChIKeyUKUTWJYGMWVNQO-LJAQVGFWSA-N
MW515.68 g/mol
LogP5.04
Rot. Bonds8

About (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide

(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 146193493) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID146193493
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H33N3O3S/c1-4-37(35,36)27-12-9-23(10-13-27)19-32-30(34)26-11-14-28-25(17-26)15-16-33(29(28)21(2)3)20-24-7-5-22(18-31)6-8-24/h5-14,17,21,29H,4,15-16,19-20H2,1-3H3,(H,32,34)/t29-/m0/s1
InChIKeyUKUTWJYGMWVNQO-LJAQVGFWSA-N
XLogP5.04
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
CID 152574951
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
CID 153327514
(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332589
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 158590540
(1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide
CID 146193552
N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 129035040
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332775
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150940872
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121308108

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 146193493) is (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is UKUTWJYGMWVNQO-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-4-37(35,36)27-12-9-23(10-13-27)19-32-30(34)26-11-14-28-25(17-26)15-16-33(29(28)21(2)3)20-24-7-5-22(18-31)6-8-24/h5-14,17,21,29H,4,15-16,19-20H2,1-3H3,(H,32,34)/t29-/m0/s1.
What are the key properties of (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 146193493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).