1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone

C19H33N5O2 — CID 67092534

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCOC1=NCNC2CCN(CC(=O)N3CCN(C4CCC4)CC3)CCC12
InChIInChI=1S/C19H33N5O2/c1-26-19-16-5-7-22(8-6-17(16)20-14-21-19)13-18(25)24-11-9-23(10-12-24)15-3-2-4-15/h15-17,20H,2-14H2,1H3
InChIKeyCQWXQPXHXXTPIE-UHFFFAOYSA-N
MW363.51 g/mol
LogP0.37
Rot. Bonds3

About 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 67092534) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID67092534
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCOC1=NCNC2CCN(CC(=O)N3CCN(C4CCC4)CC3)CCC12
InChIInChI=1S/C19H33N5O2/c1-26-19-16-5-7-22(8-6-17(16)20-14-21-19)13-18(25)24-11-9-23(10-12-24)15-3-2-4-15/h15-17,20H,2-14H2,1H3
InChIKeyCQWXQPXHXXTPIE-UHFFFAOYSA-N
XLogP0.37
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]ethanone
CID 57443047
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 57442807
2-(4-aminopiperidin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone;trihydrochloride
CID 75494461
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-pyrimidin-5-ylphenyl)piperazin-1-yl]ethanone
CID 57443163
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442402
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone
CID 143404331
2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442614
2-piperazin-1-yl-1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 170084161

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 67092534) is 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone is COC1=NCNC2CCN(CC(=O)N3CCN(C4CCC4)CC3)CCC12.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is CQWXQPXHXXTPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-26-19-16-5-7-22(8-6-17(16)20-14-21-19)13-18(25)24-11-9-23(10-12-24)15-3-2-4-15/h15-17,20H,2-14H2,1H3.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 363.51 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 67092534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).