N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C25H29N3O4 — CID 26662337

IUPACN-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1
InChIInChI=1S/C25H29N3O4/c1-3-31-18-11-13-22(32-4-2)21(16-18)27-24(29)17-10-12-19-20(15-17)26-23-9-7-5-6-8-14-28(23)25(19)30/h10-13,15-16H,3-9,14H2,1-2H3,(H,27,29)
InChIKeyBYSHGSPYIXKBMK-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.56
Rot. Bonds6

About N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 26662337) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID26662337
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1
InChIInChI=1S/C25H29N3O4/c1-3-31-18-11-13-22(32-4-2)21(16-18)27-24(29)17-10-12-19-20(15-17)26-23-9-7-5-6-8-14-28(23)25(19)30/h10-13,15-16H,3-9,14H2,1-2H3,(H,27,29)
InChIKeyBYSHGSPYIXKBMK-UHFFFAOYSA-N
XLogP4.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42904912
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-(2,5-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 19590900
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55577273
12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 31303437

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 26662337) is N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is CCOc1ccc(OCC)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is BYSHGSPYIXKBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-31-18-11-13-22(32-4-2)21(16-18)27-24(29)17-10-12-19-20(15-17)26-23-9-7-5-6-8-14-28(23)25(19)30/h10-13,15-16H,3-9,14H2,1-2H3,(H,27,29).
What are the key properties of N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 26662337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).