2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C26H25N3O2 — CID 46112629

IUPAC2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(C2C(C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C26H25N3O2/c1-17-6-4-8-19(14-17)24-23(25(30)28-16-18-7-5-13-27-15-18)21-9-2-3-10-22(21)26(31)29(24)20-11-12-20/h2-10,13-15,20,23-24H,11-12,16H2,1H3,(H,28,30)
InChIKeyKHYZBZPLSKRQHV-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.15
Rot. Bonds5

About 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46112629) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46112629
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(C2C(C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C26H25N3O2/c1-17-6-4-8-19(14-17)24-23(25(30)28-16-18-7-5-13-27-15-18)21-9-2-3-10-22(21)26(31)29(24)20-11-12-20/h2-10,13-15,20,23-24H,11-12,16H2,1H3,(H,28,30)
InChIKeyKHYZBZPLSKRQHV-UHFFFAOYSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019792
2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112624
(3S,4R)-2-cyclopropyl-3-(3-methylphenyl)-N-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019797
(3R,4S)-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020648
2-cyclopropyl-3-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112625
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51972035
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113377
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93382505
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide
CID 46112636

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 46112629) is 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is Cc1cccc(C2C(C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KHYZBZPLSKRQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-17-6-4-8-19(14-17)24-23(25(30)28-16-18-7-5-13-27-15-18)21-9-2-3-10-22(21)26(31)29(24)20-11-12-20/h2-10,13-15,20,23-24H,11-12,16H2,1H3,(H,28,30).
What are the key properties of 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46112629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).