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

C34H34N2O3 — CID 11785682

IUPAC(3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C34H34N2O3/c1-2-3-5-11-25-18-20-29(21-19-25)35-33(37)32-23-26-12-8-9-13-28(26)24-36(32)34(38)27-14-10-17-31(22-27)39-30-15-6-4-7-16-30/h4,6-10,12-22,32H,2-3,5,11,23-24H2,1H3,(H,35,37)/t32-/m0/s1
InChIKeyHFMVLMBTMMMZLG-YTTGMZPUSA-N
MW518.66 g/mol
LogP7.42
Rot. Bonds9

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

(3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11785682) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11785682
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name(3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C34H34N2O3/c1-2-3-5-11-25-18-20-29(21-19-25)35-33(37)32-23-26-12-8-9-13-28(26)24-36(32)34(38)27-14-10-17-31(22-27)39-30-15-6-4-7-16-30/h4,6-10,12-22,32H,2-3,5,11,23-24H2,1H3,(H,35,37)/t32-/m0/s1
InChIKeyHFMVLMBTMMMZLG-YTTGMZPUSA-N
XLogP7.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11785682) is (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HFMVLMBTMMMZLG-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-2-3-5-11-25-18-20-29(21-19-25)35-33(37)32-23-26-12-8-9-13-28(26)24-36(32)34(38)27-14-10-17-31(22-27)39-30-15-6-4-7-16-30/h4,6-10,12-22,32H,2-3,5,11,23-24H2,1H3,(H,35,37)/t32-/m0/s1.
What are the key properties of (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11785682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).