1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide

C26H29N3O3 — CID 46112636

IUPAC1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide
SMILESCc1cccc(C2C(C(=O)N3CCCC(C(N)=O)C3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C26H29N3O3/c1-16-6-4-7-17(14-16)23-22(26(32)28-13-5-8-18(15-28)24(27)30)20-9-2-3-10-21(20)25(31)29(23)19-11-12-19/h2-4,6-7,9-10,14,18-19,22-23H,5,8,11-13,15H2,1H3,(H2,27,30)
InChIKeyGLEIXIKSEPIQHS-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.16
Rot. Bonds4

About 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide

1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide (PubChem CID 46112636) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide
PubChem CID46112636
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide
SMILESCc1cccc(C2C(C(=O)N3CCCC(C(N)=O)C3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C26H29N3O3/c1-16-6-4-7-17(14-16)23-22(26(32)28-13-5-8-18(15-28)24(27)30)20-9-2-3-10-21(20)25(31)29(23)19-11-12-19/h2-4,6-7,9-10,14,18-19,22-23H,5,8,11-13,15H2,1H3,(H2,27,30)
InChIKeyGLEIXIKSEPIQHS-UHFFFAOYSA-N
XLogP3.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-2-cyclopropyl-3-(3-methylphenyl)-N-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019797
2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112624
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46112629
2-cyclopropyl-3-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112625
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46503287
ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate
CID 92656400
ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
CID 100891795

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide (CID 46112636) is 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide is Cc1cccc(C2C(C(=O)N3CCCC(C(N)=O)C3)c3ccccc3C(=O)N2C2CC2)c1.
What is the InChIKey of 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide?
The InChIKey is GLEIXIKSEPIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-16-6-4-7-17(14-16)23-22(26(32)28-13-5-8-18(15-28)24(27)30)20-9-2-3-10-21(20)25(31)29(23)19-11-12-19/h2-4,6-7,9-10,14,18-19,22-23H,5,8,11-13,15H2,1H3,(H2,27,30).
What are the key properties of 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide?
1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46112636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).