(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H25ClN2O2 — CID 93020400

IUPAC(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CC2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN2O2/c1-2-3-13-26-21(15-7-6-8-16(24)14-15)20(22(27)25-17-11-12-17)18-9-4-5-10-19(18)23(26)28/h4-10,14,17,20-21H,2-3,11-13H2,1H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyGXMPIPJYNYQVAX-RTWAWAEBSA-N
MW396.92 g/mol
LogP4.70
Rot. Bonds6

About (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020400) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020400
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CC2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN2O2/c1-2-3-13-26-21(15-7-6-8-16(24)14-15)20(22(27)25-17-11-12-17)18-9-4-5-10-19(18)23(26)28/h4-10,14,17,20-21H,2-3,11-13H2,1H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyGXMPIPJYNYQVAX-RTWAWAEBSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020371
(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020422
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020391
(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020699
2-butyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71271707
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688
N-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421786
(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704652
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 87989350

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 93020400) is (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CC2)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GXMPIPJYNYQVAX-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-2-3-13-26-21(15-7-6-8-16(24)14-15)20(22(27)25-17-11-12-17)18-9-4-5-10-19(18)23(26)28/h4-10,14,17,20-21H,2-3,11-13H2,1H3,(H,25,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).