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

C25H35N5O3 — CID 55564404

IUPACN-butan-2-yl-2-[4-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1
InChIInChI=1S/C25H35N5O3/c1-3-18(2)26-23(31)17-28-12-14-29(15-13-28)24(32)19-9-10-20-21(16-19)27-22-8-6-4-5-7-11-30(22)25(20)33/h9-10,16,18H,3-8,11-15,17H2,1-2H3,(H,26,31)
InChIKeyZXGCLTAGYBLLCY-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.19
Rot. Bonds5

About 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

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 (PubChem CID 55564404) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperazin-1-yl]acetamide
PubChem CID55564404
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-butan-2-yl-2-[4-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1
InChIInChI=1S/C25H35N5O3/c1-3-18(2)26-23(31)17-28-12-14-29(15-13-28)24(32)19-9-10-20-21(16-19)27-22-8-6-4-5-7-11-30(22)25(20)33/h9-10,16,18H,3-8,11-15,17H2,1-2H3,(H,26,31)
InChIKeyZXGCLTAGYBLLCY-UHFFFAOYSA-N
XLogP2.19
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645247
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645254
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888941
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 31912576
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
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46443351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)NC(=O)CN1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1.
What is the InChIKey of 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?
The InChIKey is ZXGCLTAGYBLLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-18(2)26-23(31)17-28-12-14-29(15-13-28)24(32)19-9-10-20-21(16-19)27-22-8-6-4-5-7-11-30(22)25(20)33/h9-10,16,18H,3-8,11-15,17H2,1-2H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 453.59 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55564404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).