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

C25H25N3O4 — CID 93382505

IUPAC(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C25H25N3O4/c1-28-23(17-10-11-20(31-2)21(13-17)32-3)22(18-8-4-5-9-19(18)25(28)30)24(29)27-15-16-7-6-12-26-14-16/h4-14,22-23H,15H2,1-3H3,(H,27,29)/t22-,23-/m0/s1
InChIKeyCZDQHXRZVZACBB-GOTSBHOMSA-N
MW431.49 g/mol
LogP3.33
Rot. Bonds6

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

(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93382505) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93382505
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C25H25N3O4/c1-28-23(17-10-11-20(31-2)21(13-17)32-3)22(18-8-4-5-9-19(18)25(28)30)24(29)27-15-16-7-6-12-26-14-16/h4-14,22-23H,15H2,1-3H3,(H,27,29)/t22-,23-/m0/s1
InChIKeyCZDQHXRZVZACBB-GOTSBHOMSA-N
XLogP3.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51972035
methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97265764
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51971210
(3R,4R)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51971843
2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46112629
(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51974254
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 110087625
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46110110
3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 10229516
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 93382505) is (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C)cc1OC.
What is the InChIKey of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CZDQHXRZVZACBB-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-28-23(17-10-11-20(31-2)21(13-17)32-3)22(18-8-4-5-9-19(18)25(28)30)24(29)27-15-16-7-6-12-26-14-16/h4-14,22-23H,15H2,1-3H3,(H,27,29)/t22-,23-/m0/s1.
What are the key properties of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93382505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).