3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

C26H30N4O3 — CID 31912576

IUPAC3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)CC2)c1
InChIInChI=1S/C26H30N4O3/c1-33-21-8-6-7-20(18-21)28-13-15-29(16-14-28)25(31)19-10-11-22-23(17-19)27-24-9-4-2-3-5-12-30(24)26(22)32/h6-8,10-11,17-18H,2-5,9,12-16H2,1H3
InChIKeyVGXVYOYWUUTXHG-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.48
Rot. Bonds3

About 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (PubChem CID 31912576) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
PubChem CID31912576
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)CC2)c1
InChIInChI=1S/C26H30N4O3/c1-33-21-8-6-7-20(18-21)28-13-15-29(16-14-28)25(31)19-10-11-22-23(17-19)27-24-9-4-2-3-5-12-30(24)26(22)32/h6-8,10-11,17-18H,2-5,9,12-16H2,1H3
InChIKeyVGXVYOYWUUTXHG-UHFFFAOYSA-N
XLogP3.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one with MolForge

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Related Compounds

3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888941
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N'-(3-methoxybenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873287
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 4858668
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 38910261
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
N-butan-2-yl-2-[4-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperazin-1-yl]acetamide
CID 55564404
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The IUPAC name of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (CID 31912576) is 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The canonical SMILES for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is COc1cccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)CC2)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The InChIKey is VGXVYOYWUUTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-33-21-8-6-7-20(18-21)28-13-15-29(16-14-28)25(31)19-10-11-22-23(17-19)27-24-9-4-2-3-5-12-30(24)26(22)32/h6-8,10-11,17-18H,2-5,9,12-16H2,1H3.
What are the key properties of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one has a molecular weight of 446.55 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is sourced from PubChem (CID 31912576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).