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

C26H28N4O2 — CID 24512764

IUPACN-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCCCn1ccc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C26H28N4O2/c31-25(27-14-7-15-29-17-13-19-8-4-5-9-23(19)29)20-11-12-21-22(18-20)28-24-10-3-1-2-6-16-30(24)26(21)32/h4-5,8-9,11-13,17-18H,1-3,6-7,10,14-16H2,(H,27,31)
InChIKeyYVGJRVFFYQJRGV-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.29
Rot. Bonds5

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

N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 24512764) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID24512764
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCCCn1ccc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C26H28N4O2/c31-25(27-14-7-15-29-17-13-19-8-4-5-9-23(19)29)20-11-12-21-22(18-20)28-24-10-3-1-2-6-16-30(24)26(21)32/h4-5,8-9,11-13,17-18H,1-3,6-7,10,14-16H2,(H,27,31)
InChIKeyYVGJRVFFYQJRGV-UHFFFAOYSA-N
XLogP4.29
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17435314
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
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
N-(3-cyclohexyloxypropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24516405
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-[3-(diethylamino)propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550935
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-[3-[butyl(ethyl)amino]propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550994
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432

Frequently Asked Questions

What is the IUPAC name of N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 24512764) is N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is O=C(NCCCn1ccc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is YVGJRVFFYQJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c31-25(27-14-7-15-29-17-13-19-8-4-5-9-23(19)29)20-11-12-21-22(18-20)28-24-10-3-1-2-6-16-30(24)26(21)32/h4-5,8-9,11-13,17-18H,1-3,6-7,10,14-16H2,(H,27,31).
What are the key properties of N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 24512764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).