(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C22H20N2O3 — CID 101169186

IUPAC(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCn1cccc1[C@@H]1[C@@H](C(=O)O)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H20N2O3/c1-23-13-7-12-18(23)20-19(22(26)27)16-10-5-6-11-17(16)21(25)24(20)14-15-8-3-2-4-9-15/h2-13,19-20H,14H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyKYWFUHDMCKWIGH-VQTJNVASSA-N
MW360.41 g/mol
LogP3.59
Rot. Bonds4

About (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 101169186) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID101169186
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCn1cccc1[C@@H]1[C@@H](C(=O)O)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H20N2O3/c1-23-13-7-12-18(23)20-19(22(26)27)16-10-5-6-11-17(16)21(25)24(20)14-15-8-3-2-4-9-15/h2-13,19-20H,14H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyKYWFUHDMCKWIGH-VQTJNVASSA-N
XLogP3.59
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 101169186) is (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cn1cccc1[C@@H]1[C@@H](C(=O)O)c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is KYWFUHDMCKWIGH-VQTJNVASSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-23-13-7-12-18(23)20-19(22(26)27)16-10-5-6-11-17(16)21(25)24(20)14-15-8-3-2-4-9-15/h2-13,19-20H,14H2,1H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 101169186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).