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

C25H30N4O2 — CID 17435314

IUPACN-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCN(CCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-28(20-10-5-4-6-11-20)16-9-15-26-24(30)19-13-14-21-22(18-19)27-23-12-7-2-3-8-17-29(23)25(21)31/h4-6,10-11,13-14,18H,2-3,7-9,12,15-17H2,1H3,(H,26,30)
InChIKeyZUHPOMBSQORPDW-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.77
Rot. Bonds6

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

N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 17435314) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID17435314
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCN(CCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-28(20-10-5-4-6-11-20)16-9-15-26-24(30)19-13-14-21-22(18-19)27-23-12-7-2-3-8-17-29(23)25(21)31/h4-6,10-11,13-14,18H,2-3,7-9,12,15-17H2,1H3,(H,26,30)
InChIKeyZUHPOMBSQORPDW-UHFFFAOYSA-N
XLogP3.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(N-methylanilino)propyl]-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-(diethylamino)propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550935
N-[3-[butyl(ethyl)amino]propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550994
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
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-indol-1-ylpropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24512764
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-(3-cyclohexyloxypropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24516405
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9472910
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9472912

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 17435314) is N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is CN(CCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is ZUHPOMBSQORPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-28(20-10-5-4-6-11-20)16-9-15-26-24(30)19-13-14-21-22(18-19)27-23-12-7-2-3-8-17-29(23)25(21)31/h4-6,10-11,13-14,18H,2-3,7-9,12,15-17H2,1H3,(H,26,30).
What are the key properties of N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 17435314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).