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

C33H33N3O3 — CID 11329834

IUPAC(3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Oc3ccccc3)ccn2)cc1
InChIInChI=1S/C33H33N3O3/c1-2-3-5-10-24-15-17-27(18-16-24)35-32(37)31-21-25-11-8-9-12-26(25)23-36(31)33(38)30-22-29(19-20-34-30)39-28-13-6-4-7-14-28/h4,6-9,11-20,22,31H,2-3,5,10,21,23H2,1H3,(H,35,37)/t31-/m0/s1
InChIKeyQDQFZHMSACCLBQ-HKBQPEDESA-N
MW519.65 g/mol
LogP6.81
Rot. Bonds9

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

(3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11329834) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11329834
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name(3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Oc3ccccc3)ccn2)cc1
InChIInChI=1S/C33H33N3O3/c1-2-3-5-10-24-15-17-27(18-16-24)35-32(37)31-21-25-11-8-9-12-26(25)23-36(31)33(38)30-22-29(19-20-34-30)39-28-13-6-4-7-14-28/h4,6-9,11-20,22,31H,2-3,5,10,21,23H2,1H3,(H,35,37)/t31-/m0/s1
InChIKeyQDQFZHMSACCLBQ-HKBQPEDESA-N
XLogP6.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11329834) is (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Oc3ccccc3)ccn2)cc1.
What is the InChIKey of (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QDQFZHMSACCLBQ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N3O3/c1-2-3-5-10-24-15-17-27(18-16-24)35-32(37)31-21-25-11-8-9-12-26(25)23-36(31)33(38)30-22-29(19-20-34-30)39-28-13-6-4-7-14-28/h4,6-9,11-20,22,31H,2-3,5,10,21,23H2,1H3,(H,35,37)/t31-/m0/s1.
What are the key properties of (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-pentylphenyl)-2-(4-phenoxypyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11329834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).