methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate

C25H26ClN3O4 — CID 42920367

IUPACmethyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1Cl
InChIInChI=1S/C25H26ClN3O4/c1-33-23(30)15-21(17-8-5-6-9-19(17)26)28-24(31)16-11-12-18-20(14-16)27-22-10-4-2-3-7-13-29(22)25(18)32/h5-6,8-9,11-12,14,21H,2-4,7,10,13,15H2,1H3,(H,28,31)
InChIKeyASJMBKUWOWAJHW-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.20
Rot. Bonds5

About methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate

methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate (PubChem CID 42920367) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate
PubChem CID42920367
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1Cl
InChIInChI=1S/C25H26ClN3O4/c1-33-23(30)15-21(17-8-5-6-9-19(17)26)28-24(31)16-11-12-18-20(14-16)27-22-10-4-2-3-7-13-29(22)25(18)32/h5-6,8-9,11-12,14,21H,2-4,7,10,13,15H2,1H3,(H,28,31)
InChIKeyASJMBKUWOWAJHW-UHFFFAOYSA-N
XLogP4.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16603671
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9262704
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[1-(4-methylphenyl)propyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42907525
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 25496637
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate (CID 42920367) is methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate?
The InChIKey is ASJMBKUWOWAJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-33-23(30)15-21(17-8-5-6-9-19(17)26)28-24(31)16-11-12-18-20(14-16)27-22-10-4-2-3-7-13-29(22)25(18)32/h5-6,8-9,11-12,14,21H,2-4,7,10,13,15H2,1H3,(H,28,31).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate has a molecular weight of 467.95 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate is sourced from PubChem (CID 42920367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).