methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate

C25H23N3O5 — CID 51673388

IUPACmethyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1cccnc1
InChIInChI=1S/C25H23N3O5/c1-32-18-11-9-17(10-12-18)28-23(16-6-5-13-26-14-16)22(24(30)27-15-21(29)33-2)19-7-3-4-8-20(19)25(28)31/h3-14,22-23H,15H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyXLXCQPSCZFIKDR-PKTZIBPZSA-N
MW445.48 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate

methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate (PubChem CID 51673388) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate
PubChem CID51673388
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1cccnc1
InChIInChI=1S/C25H23N3O5/c1-32-18-11-9-17(10-12-18)28-23(16-6-5-13-26-14-16)22(24(30)27-15-21(29)33-2)19-7-3-4-8-20(19)25(28)31/h3-14,22-23H,15H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyXLXCQPSCZFIKDR-PKTZIBPZSA-N
XLogP2.86
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate 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
(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
(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 92945843
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
(3S,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51664215
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,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(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
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate (CID 51673388) is methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1cccnc1.
What is the InChIKey of methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate?
The InChIKey is XLXCQPSCZFIKDR-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-32-18-11-9-17(10-12-18)28-23(16-6-5-13-26-14-16)22(24(30)27-15-21(29)33-2)19-7-3-4-8-20(19)25(28)31/h3-14,22-23H,15H2,1-2H3,(H,27,30)/t22-,23+/m1/s1.
What are the key properties of methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate?
methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate has a molecular weight of 445.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,4R)-2-(4-methoxyphenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 51673388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).