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

C27H31N3O4 — CID 33082304

IUPACN-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(OC)c(CN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)C2CC2)c1
InChIInChI=1S/C27H31N3O4/c1-33-21-11-13-24(34-2)19(15-21)17-30(20-9-10-20)26(31)18-8-12-22-23(16-18)28-25-7-5-3-4-6-14-29(25)27(22)32/h8,11-13,15-16,20H,3-7,9-10,14,17H2,1-2H3
InChIKeyGVCZKNNPXPWMQH-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.34
Rot. Bonds6

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

N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 33082304) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID33082304
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(OC)c(CN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)C2CC2)c1
InChIInChI=1S/C27H31N3O4/c1-33-21-11-13-24(34-2)19(15-21)17-30(20-9-10-20)26(31)18-8-12-22-23(16-18)28-25-7-5-3-4-6-14-29(25)27(22)32/h8,11-13,15-16,20H,3-7,9-10,14,17H2,1-2H3
InChIKeyGVCZKNNPXPWMQH-UHFFFAOYSA-N
XLogP4.34
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979902
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55577273
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33344564
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 39911890
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 7270068
methyl 2-methoxy-5-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]methyl]benzoate
CID 25481174
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 33081136
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 33082304) is N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is COc1ccc(OC)c(CN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is GVCZKNNPXPWMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-33-21-11-13-24(34-2)19(15-21)17-30(20-9-10-20)26(31)18-8-12-22-23(16-18)28-25-7-5-3-4-6-14-29(25)27(22)32/h8,11-13,15-16,20H,3-7,9-10,14,17H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 33082304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).