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

C23H24ClN3O3 — CID 55724719

IUPACN-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C23H24ClN3O3/c24-17-6-5-7-18(15-17)30-13-11-25-22(28)16-9-10-19-20(14-16)26-21-8-3-1-2-4-12-27(21)23(19)29/h5-7,9-10,14-15H,1-4,8,11-13H2,(H,25,28)
InChIKeyRKUQYEPTTUKRGO-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.98
Rot. Bonds5

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

N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 55724719) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID55724719
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C23H24ClN3O3/c24-17-6-5-7-18(15-17)30-13-11-25-22(28)16-9-10-19-20(14-16)26-21-8-3-1-2-4-12-27(21)23(19)29/h5-7,9-10,14-15H,1-4,8,11-13H2,(H,25,28)
InChIKeyRKUQYEPTTUKRGO-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.98
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

N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9490164
N-(3-cyclohexyloxypropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24516405
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
N'-(3-chlorobenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 24979555
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N-[3-(4-methylpiperazin-1-yl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 20888925
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550997

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 55724719) is N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is O=C(NCCOc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is RKUQYEPTTUKRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-17-6-5-7-18(15-17)30-13-11-25-22(28)16-9-10-19-20(14-16)26-21-8-3-1-2-4-12-27(21)23(19)29/h5-7,9-10,14-15H,1-4,8,11-13H2,(H,25,28).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 55724719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).