(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide

C23H25ClN2O2 — CID 93020422

IUPAC(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESC=CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCCC)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN2O2/c1-3-5-14-26-21(16-9-8-10-17(24)15-16)20(22(27)25-13-4-2)18-11-6-7-12-19(18)23(26)28/h4,6-12,15,20-21H,2-3,5,13-14H2,1H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyQXNDPGSEVHPYON-SFTDATJTSA-N
MW396.92 g/mol
LogP4.72
Rot. Bonds7

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

(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020422) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020422
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESC=CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCCC)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN2O2/c1-3-5-14-26-21(16-9-8-10-17(24)15-16)20(22(27)25-13-4-2)18-11-6-7-12-19(18)23(26)28/h4,6-12,15,20-21H,2-3,5,13-14H2,1H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyQXNDPGSEVHPYON-SFTDATJTSA-N
XLogP4.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide (CID 93020422) is (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide is C=CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCCC)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QXNDPGSEVHPYON-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-3-5-14-26-21(16-9-8-10-17(24)15-16)20(22(27)25-13-4-2)18-11-6-7-12-19(18)23(26)28/h4,6-12,15,20-21H,2-3,5,13-14H2,1H3,(H,25,27)/t20-,21-/m0/s1.
What are the key properties of (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).