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

C30H34N2O3 — CID 11167315

IUPAC(3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC)c2)cc1
InChIInChI=1S/C30H34N2O3/c1-3-5-6-10-22-15-17-26(18-16-22)31-29(33)28-20-23-11-7-8-12-25(23)21-32(28)30(34)24-13-9-14-27(19-24)35-4-2/h7-9,11-19,28H,3-6,10,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1
InChIKeyAHKVITFPGPOGSJ-NDEPHWFRSA-N
MW470.61 g/mol
LogP6.02
Rot. Bonds9

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

(3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11167315) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11167315
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC)c2)cc1
InChIInChI=1S/C30H34N2O3/c1-3-5-6-10-22-15-17-26(18-16-22)31-29(33)28-20-23-11-7-8-12-25(23)21-32(28)30(34)24-13-9-14-27(19-24)35-4-2/h7-9,11-19,28H,3-6,10,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1
InChIKeyAHKVITFPGPOGSJ-NDEPHWFRSA-N
XLogP6.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.02
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)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11167315) is (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC)c2)cc1.
What is the InChIKey of (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AHKVITFPGPOGSJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-3-5-6-10-22-15-17-26(18-16-22)31-29(33)28-20-23-11-7-8-12-25(23)21-32(28)30(34)24-13-9-14-27(19-24)35-4-2/h7-9,11-19,28H,3-6,10,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1.
What are the key properties of (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-ethoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11167315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).