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

C24H31N3O3 — CID 171146330

IUPACN-[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
SMILESCOc1cc(=O)n2c(c1C(=O)NCCCN1CCc3ccccc3C1)CCCCC2
InChIInChI=1S/C24H31N3O3/c1-30-21-16-22(28)27-14-6-2-3-10-20(27)23(21)24(29)25-12-7-13-26-15-11-18-8-4-5-9-19(18)17-26/h4-5,8-9,16H,2-3,6-7,10-15,17H2,1H3,(H,25,29)
InChIKeyXCNRWPBOKCUHGH-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.76
Rot. Bonds6

About 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

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 (PubChem CID 171146330) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171146330
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[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
SMILESCOc1cc(=O)n2c(c1C(=O)NCCCN1CCc3ccccc3C1)CCCCC2
InChIInChI=1S/C24H31N3O3/c1-30-21-16-22(28)27-14-6-2-3-10-20(27)23(21)24(29)25-12-7-13-26-15-11-18-8-4-5-9-19(18)17-26/h4-5,8-9,16H,2-3,6-7,10-15,17H2,1H3,(H,25,29)
InChIKeyXCNRWPBOKCUHGH-UHFFFAOYSA-N
XLogP2.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91914328
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-methoxybenzamide
CID 39614122
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172116
2-methoxy-4-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 122172141
N-(3,4-dimethoxyphenyl)-2-methoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904425
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78865957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(=O)n2c(c1C(=O)NCCCN1CCc3ccccc3C1)CCCCC2.
What is the InChIKey of 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?
The InChIKey is XCNRWPBOKCUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-30-21-16-22(28)27-14-6-2-3-10-20(27)23(21)24(29)25-12-7-13-26-15-11-18-8-4-5-9-19(18)17-26/h4-5,8-9,16H,2-3,6-7,10-15,17H2,1H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 409.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171146330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).