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

C30H27N3O4 — CID 92945843

IUPAC(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)NCc3ccncc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H27N3O4/c1-36-23-11-7-21(8-12-23)28-27(29(34)32-19-20-15-17-31-18-16-20)25-5-3-4-6-26(25)30(35)33(28)22-9-13-24(37-2)14-10-22/h3-18,27-28H,19H2,1-2H3,(H,32,34)/t27-,28-/m0/s1
InChIKeyACJZTJPOXRKTPF-NSOVKSMOSA-N
MW493.56 g/mol
LogP4.90
Rot. Bonds7

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

(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92945843) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92945843
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)NCc3ccncc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H27N3O4/c1-36-23-11-7-21(8-12-23)28-27(29(34)32-19-20-15-17-31-18-16-20)25-5-3-4-6-26(25)30(35)33(28)22-9-13-24(37-2)14-10-22/h3-18,27-28H,19H2,1-2H3,(H,32,34)/t27-,28-/m0/s1
InChIKeyACJZTJPOXRKTPF-NSOVKSMOSA-N
XLogP4.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51665267
(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51664215
2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate
CID 51673388
(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
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 4583014
N-(3,4-dimethoxyphenyl)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22334189
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850551

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 92945843) is (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@@H](C(=O)NCc3ccncc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ACJZTJPOXRKTPF-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-36-23-11-7-21(8-12-23)28-27(29(34)32-19-20-15-17-31-18-16-20)25-5-3-4-6-26(25)30(35)33(28)22-9-13-24(37-2)14-10-22/h3-18,27-28H,19H2,1-2H3,(H,32,34)/t27-,28-/m0/s1.
What are the key properties of (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92945843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).