(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C27H23N3O3S — CID 51664215

IUPAC(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCc3ccncc3)[C@H]2c2ccsc2)cc1
InChIInChI=1S/C27H23N3O3S/c1-33-21-8-6-20(7-9-21)30-25(19-12-15-34-17-19)24(22-4-2-3-5-23(22)27(30)32)26(31)29-16-18-10-13-28-14-11-18/h2-15,17,24-25H,16H2,1H3,(H,29,31)/t24-,25-/m1/s1
InChIKeyNXDRWBJVJJDGPT-JWQCQUIFSA-N
MW469.57 g/mol
LogP4.95
Rot. Bonds6

About (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51664215) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51664215
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCc3ccncc3)[C@H]2c2ccsc2)cc1
InChIInChI=1S/C27H23N3O3S/c1-33-21-8-6-20(7-9-21)30-25(19-12-15-34-17-19)24(22-4-2-3-5-23(22)27(30)32)26(31)29-16-18-10-13-28-14-11-18/h2-15,17,24-25H,16H2,1H3,(H,29,31)/t24-,25-/m1/s1
InChIKeyNXDRWBJVJJDGPT-JWQCQUIFSA-N
XLogP4.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 92945843
(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51665267
methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate
CID 51673388
2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 4583014
(3R,4S)-2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51682482
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
N-(3,4-dimethoxyphenyl)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22334189
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 98177826

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 51664215) is (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCc3ccncc3)[C@H]2c2ccsc2)cc1.
What is the InChIKey of (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NXDRWBJVJJDGPT-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-33-21-8-6-20(7-9-21)30-25(19-12-15-34-17-19)24(22-4-2-3-5-23(22)27(30)32)26(31)29-16-18-10-13-28-14-11-18/h2-15,17,24-25H,16H2,1H3,(H,29,31)/t24-,25-/m1/s1.
What are the key properties of (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51664215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).