2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C21H33N3O3 — CID 91914328

IUPAC2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)NCCCN1CCCCC1)CCCCC2
InChIInChI=1S/C21H33N3O3/c1-2-27-18-16-19(25)24-15-8-3-5-10-17(24)20(18)21(26)22-11-9-14-23-12-6-4-7-13-23/h16H,2-15H2,1H3,(H,22,26)
InChIKeyGXGZCFIIMVVYGT-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.58
Rot. Bonds7

About 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91914328) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound Name2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID91914328
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)NCCCN1CCCCC1)CCCCC2
InChIInChI=1S/C21H33N3O3/c1-2-27-18-16-19(25)24-15-8-3-5-10-17(24)20(18)21(26)22-11-9-14-23-12-6-4-7-13-23/h16H,2-15H2,1H3,(H,22,26)
InChIKeyGXGZCFIIMVVYGT-UHFFFAOYSA-N
XLogP2.58
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91904559
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 171146330
2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 91914250
N-(5-chloro-2-methylphenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904505
2-ethoxy-4-oxo-N-(4-sulfamoylphenyl)-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904521
2-ethoxy-N-(4-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904541
N-(3-chlorophenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904502
N-(2,5-difluorophenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91914310
7-ethoxy-N-(4-methylphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 51364640
N-(4-chloro-3-methylphenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91914319
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
(4-methylphenyl)methyl 2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 53338058

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91914328) is 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CCOc1cc(=O)n2c(c1C(=O)NCCCN1CCCCC1)CCCCC2.
What is the InChIKey of 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is GXGZCFIIMVVYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-2-27-18-16-19(25)24-15-8-3-5-10-17(24)20(18)21(26)22-11-9-14-23-12-6-4-7-13-23/h16H,2-15H2,1H3,(H,22,26).
What are the key properties of 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91914328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).