1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one

C28H38N4O3 — CID 143395460

IUPAC1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one
SMILESCC1=CC(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)=NCCC1C
InChIInChI=1S/C28H38N4O3/c1-20-10-13-29-26(18-21(20)2)28(34)31-16-17-32(27(33)19-31)23-6-8-24(9-7-23)35-25-11-14-30(15-12-25)22-4-3-5-22/h6-9,18,20,22,25H,3-5,10-17,19H2,1-2H3
InChIKeyOMHYCGOSHHSPGM-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one

1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one (PubChem CID 143395460) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one
PubChem CID143395460
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one
SMILESCC1=CC(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)=NCCC1C
InChIInChI=1S/C28H38N4O3/c1-20-10-13-29-26(18-21(20)2)28(34)31-16-17-32(27(33)19-31)23-6-8-24(9-7-23)35-25-11-14-30(15-12-25)22-4-3-5-22/h6-9,18,20,22,25H,3-5,10-17,19H2,1-2H3
InChIKeyOMHYCGOSHHSPGM-UHFFFAOYSA-N
XLogP3.68
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one with MolForge

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Related Compounds

1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987109
1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-pyridin-3-ylethenyl)piperazin-2-one
CID 89390530
4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one
CID 15986819
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methylquinazolin-4-one
CID 11501983
1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperidin-4-one
CID 66784665
6-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4,5-dihydro-2H-pyridin-3-one
CID 58522853
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methylquinazolin-4-one
CID 172752765
1-(4-methoxyphenyl)-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
CID 70722598
1-(4-acetylphenyl)-4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 57442579
1-(4-acetylphenyl)-4-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 143404316
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-fluoro-2-methylquinazolin-4-one
CID 23151327
(4-cyclopentylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69067801

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one?
The IUPAC name of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one (CID 143395460) is 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one.
What is the SMILES notation for 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one?
The canonical SMILES for 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one is CC1=CC(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)=NCCC1C.
What is the InChIKey of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one?
The InChIKey is OMHYCGOSHHSPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-20-10-13-29-26(18-21(20)2)28(34)31-16-17-32(27(33)19-31)23-6-8-24(9-7-23)35-25-11-14-30(15-12-25)22-4-3-5-22/h6-9,18,20,22,25H,3-5,10-17,19H2,1-2H3.
What are the key properties of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one?
1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one has a molecular weight of 478.64 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4,5-dimethyl-3,4-dihydro-2H-azepine-7-carbonyl)piperazin-2-one is sourced from PubChem (CID 143395460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).