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

C31H36N2O3 — CID 11155965

IUPAC(3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C31H36N2O3/c1-4-5-6-10-23-15-17-27(18-16-23)32-30(34)29-20-24-11-7-8-12-26(24)21-33(29)31(35)25-13-9-14-28(19-25)36-22(2)3/h7-9,11-19,22,29H,4-6,10,20-21H2,1-3H3,(H,32,34)/t29-/m0/s1
InChIKeyCMTARQWHHVZZMC-LJAQVGFWSA-N
MW484.64 g/mol
LogP6.41
Rot. Bonds9

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

(3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11155965) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11155965
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C31H36N2O3/c1-4-5-6-10-23-15-17-27(18-16-23)32-30(34)29-20-24-11-7-8-12-26(24)21-33(29)31(35)25-13-9-14-28(19-25)36-22(2)3/h7-9,11-19,22,29H,4-6,10,20-21H2,1-3H3,(H,32,34)/t29-/m0/s1
InChIKeyCMTARQWHHVZZMC-LJAQVGFWSA-N
XLogP6.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11155965) is (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C)c2)cc1.
What is the InChIKey of (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CMTARQWHHVZZMC-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-4-5-6-10-23-15-17-27(18-16-23)32-30(34)29-20-24-11-7-8-12-26(24)21-33(29)31(35)25-13-9-14-28(19-25)36-22(2)3/h7-9,11-19,22,29H,4-6,10,20-21H2,1-3H3,(H,32,34)/t29-/m0/s1.
What are the key properties of (3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-pentylphenyl)-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 6.41, 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-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11155965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).