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

C30H35N3O3 — CID 11248737

IUPAC(3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccnc(OC(C)C)c2)cc1
InChIInChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-26(15-13-22)32-29(34)27-18-23-10-7-8-11-25(23)20-33(27)30(35)24-16-17-31-28(19-24)36-21(2)3/h7-8,10-17,19,21,27H,4-6,9,18,20H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyPGZQYDHNPSNUGV-MHZLTWQESA-N
MW485.63 g/mol
LogP5.81
Rot. Bonds9

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

(3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11248737) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11248737
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccnc(OC(C)C)c2)cc1
InChIInChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-26(15-13-22)32-29(34)27-18-23-10-7-8-11-25(23)20-33(27)30(35)24-16-17-31-28(19-24)36-21(2)3/h7-8,10-17,19,21,27H,4-6,9,18,20H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyPGZQYDHNPSNUGV-MHZLTWQESA-N
XLogP5.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.81
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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Related Compounds

N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
US9914740, VIII-16
CID 121363827
(3S)-2-(4-cyclohexyloxypyridine-2-carbonyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11295426
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11567928
(3S)-2-(5-cyclohexyloxypyridine-3-carbonyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400376
(3S)-N-(6-pentyl-3-pyridinyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400747
5-[(3-Isopropoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571867
5-[(3-Isobutoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571868
US9663529, Example I-9
CID 90466675
US9663529, Example I-6
CID 90467701

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11248737) is (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccnc(OC(C)C)c2)cc1.
What is the InChIKey of (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PGZQYDHNPSNUGV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-26(15-13-22)32-29(34)27-18-23-10-7-8-11-25(23)20-33(27)30(35)24-16-17-31-28(19-24)36-21(2)3/h7-8,10-17,19,21,27H,4-6,9,18,20H2,1-3H3,(H,32,34)/t27-/m0/s1.
What are the key properties of (3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-pentylphenyl)-2-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.81, 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-(2-propan-2-yloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11248737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).