(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H26N2O7S — CID 11826687

IUPAC(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C22H26N2O7S/c1-22(2,3)31-21(27)23-16-6-5-14-12-19(20(25)26)24(13-15(14)11-16)32(28,29)18-9-7-17(30-4)8-10-18/h5-11,19H,12-13H2,1-4H3,(H,23,27)(H,25,26)/t19-/m1/s1
InChIKeyVQSWAXGZIXPNJP-LJQANCHMSA-N
MW462.52 g/mol
LogP3.24
Rot. Bonds5

About (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11826687) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID11826687
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C22H26N2O7S/c1-22(2,3)31-21(27)23-16-6-5-14-12-19(20(25)26)24(13-15(14)11-16)32(28,29)18-9-7-17(30-4)8-10-18/h5-11,19H,12-13H2,1-4H3,(H,23,27)(H,25,26)/t19-/m1/s1
InChIKeyVQSWAXGZIXPNJP-LJQANCHMSA-N
XLogP3.24
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11762947
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
CID 67570196
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
2-[(4-methoxyphenyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77316130
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
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21305003
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11826687) is (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VQSWAXGZIXPNJP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-22(2,3)31-21(27)23-16-6-5-14-12-19(20(25)26)24(13-15(14)11-16)32(28,29)18-9-7-17(30-4)8-10-18/h5-11,19H,12-13H2,1-4H3,(H,23,27)(H,25,26)/t19-/m1/s1.
What are the key properties of (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 462.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11826687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).