N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide

C24H30N4O3 — CID 46443351

IUPACN-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1)C1CC1
InChIInChI=1S/C24H30N4O3/c29-22(16-6-7-16)25-18-10-13-27(14-11-18)23(30)17-8-9-19-20(15-17)26-21-5-3-1-2-4-12-28(21)24(19)31/h8-9,15-16,18H,1-7,10-14H2,(H,25,29)
InChIKeyNMIHIRKLYDQFAV-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.64
Rot. Bonds3

About N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide

N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 46443351) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
PubChem CID46443351
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1)C1CC1
InChIInChI=1S/C24H30N4O3/c29-22(16-6-7-16)25-18-10-13-27(14-11-18)23(30)17-8-9-19-20(15-17)26-21-5-3-1-2-4-12-28(21)24(19)31/h8-9,15-16,18H,1-7,10-14H2,(H,25,29)
InChIKeyNMIHIRKLYDQFAV-UHFFFAOYSA-N
XLogP2.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
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
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942

Frequently Asked Questions

What is the IUPAC name of N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide (CID 46443351) is N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide is O=C(NC1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1)C1CC1.
What is the InChIKey of N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is NMIHIRKLYDQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-22(16-6-7-16)25-18-10-13-27(14-11-18)23(30)17-8-9-19-20(15-17)26-21-5-3-1-2-4-12-28(21)24(19)31/h8-9,15-16,18H,1-7,10-14H2,(H,25,29).
What are the key properties of N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide?
N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46443351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).