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

C28H24N4O3 — CID 51665267

IUPAC(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCc3ccncc3)[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C28H24N4O3/c1-35-22-10-8-21(9-11-22)32-26(20-5-4-14-30-18-20)25(23-6-2-3-7-24(23)28(32)34)27(33)31-17-19-12-15-29-16-13-19/h2-16,18,25-26H,17H2,1H3,(H,31,33)/t25-,26-/m0/s1
InChIKeySMMCKEZVQPCWBN-UIOOFZCWSA-N
MW464.53 g/mol
LogP4.29
Rot. Bonds6

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

(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51665267) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51665267
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCc3ccncc3)[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C28H24N4O3/c1-35-22-10-8-21(9-11-22)32-26(20-5-4-14-30-18-20)25(23-6-2-3-7-24(23)28(32)34)27(33)31-17-19-12-15-29-16-13-19/h2-16,18,25-26H,17H2,1H3,(H,31,33)/t25-,26-/m0/s1
InChIKeySMMCKEZVQPCWBN-UIOOFZCWSA-N
XLogP4.29
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate
CID 51673388
(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51664215
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
2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93382505
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 51665267) is (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCc3ccncc3)[C@@H]2c2cccnc2)cc1.
What is the InChIKey of (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SMMCKEZVQPCWBN-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-35-22-10-8-21(9-11-22)32-26(20-5-4-14-30-18-20)25(23-6-2-3-7-24(23)28(32)34)27(33)31-17-19-12-15-29-16-13-19/h2-16,18,25-26H,17H2,1H3,(H,31,33)/t25-,26-/m0/s1.
What are the key properties of (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51665267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).