(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H23ClN2O3 — CID 11375102

IUPAC(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H23ClN2O3/c30-23-13-15-24(16-14-23)31-28(33)27-18-20-7-4-5-8-22(20)19-32(27)29(34)21-9-6-12-26(17-21)35-25-10-2-1-3-11-25/h1-17,27H,18-19H2,(H,31,33)/t27-/m0/s1
InChIKeyOMKDCTIYUUPVEG-MHZLTWQESA-N
MW482.97 g/mol
LogP6.34
Rot. Bonds5

About (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11375102) has the molecular formula C29H23ClN2O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11375102
Molecular FormulaC29H23ClN2O3
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC Name(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H23ClN2O3/c30-23-13-15-24(16-14-23)31-28(33)27-18-20-7-4-5-8-22(20)19-32(27)29(34)21-9-6-12-26(17-21)35-25-10-2-1-3-11-25/h1-17,27H,18-19H2,(H,31,33)/t27-/m0/s1
InChIKeyOMKDCTIYUUPVEG-MHZLTWQESA-N
XLogP6.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 91299328
(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2480971
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218
(3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11226032
methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
CID 2096519
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484122
(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41093802
(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2109635
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11375102) is (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OMKDCTIYUUPVEG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23ClN2O3/c30-23-13-15-24(16-14-23)31-28(33)27-18-20-7-4-5-8-22(20)19-32(27)29(34)21-9-6-12-26(17-21)35-25-10-2-1-3-11-25/h1-17,27H,18-19H2,(H,31,33)/t27-/m0/s1.
What are the key properties of (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11375102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).