N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide

C29H37N3O2 — CID 3443763

IUPACN-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCN3CCCCCC3)c3cc(C(C)C)ccc3n2)cc1
InChIInChI=1S/C29H37N3O2/c1-21(2)23-11-14-27-25(19-23)26(20-28(31-27)22-9-12-24(34-3)13-10-22)29(33)30-15-8-18-32-16-6-4-5-7-17-32/h9-14,19-21H,4-8,15-18H2,1-3H3,(H,30,33)
InChIKeyPIQDMGXEILHIME-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.03
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide

N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide (PubChem CID 3443763) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide
PubChem CID3443763
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCN3CCCCCC3)c3cc(C(C)C)ccc3n2)cc1
InChIInChI=1S/C29H37N3O2/c1-21(2)23-11-14-27-25(19-23)26(20-28(31-27)22-9-12-24(34-3)13-10-22)29(33)30-15-8-18-32-16-6-4-5-7-17-32/h9-14,19-21H,4-8,15-18H2,1-3H3,(H,30,33)
InChIKeyPIQDMGXEILHIME-UHFFFAOYSA-N
XLogP6.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.03
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

2-(4-methoxyphenyl)-6-methyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 42749976
2-(4-methoxyphenyl)-N-(2-phenylethyl)-6-propan-2-ylquinoline-4-carboxamide
CID 3443764
6-methyl-N-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3500045
2-(4-acetamidophenyl)-6-methyl-N-(3-piperidin-1-ylpropyl)quinoline-4-carboxamide
CID 46375387
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
CID 4139661
2-(4-methoxyphenyl)-6-propan-2-yl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 3443765
N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 70712358
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(4-methoxyphenyl)-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 42749977
2-(4-methoxyphenyl)-6-methyl-N-pentylquinoline-4-carboxamide
CID 42749978
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 1354107

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide (CID 3443763) is N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)NCCCN3CCCCCC3)c3cc(C(C)C)ccc3n2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide?
The InChIKey is PIQDMGXEILHIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-21(2)23-11-14-27-25(19-23)26(20-28(31-27)22-9-12-24(34-3)13-10-22)29(33)30-15-8-18-32-16-6-4-5-7-17-32/h9-14,19-21H,4-8,15-18H2,1-3H3,(H,30,33).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide has a molecular weight of 459.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 3443763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).