3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one

C24H30N4O3 — CID 8548127

IUPAC3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nn1-c1ccccc1
InChIInChI=1S/C24H30N4O3/c1-18-17-21(29)22(25-28(18)20-9-5-4-6-10-20)24(31)27-15-11-19(12-16-27)23(30)26-13-7-2-3-8-14-26/h4-6,9-10,17,19H,2-3,7-8,11-16H2,1H3
InChIKeyLSFJLYVIYQKOTC-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.80
Rot. Bonds3

About 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one

3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one (PubChem CID 8548127) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one.

Molecular Properties

Compound Name3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
PubChem CID8548127
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nn1-c1ccccc1
InChIInChI=1S/C24H30N4O3/c1-18-17-21(29)22(25-28(18)20-9-5-4-6-10-20)24(31)27-15-11-19(12-16-27)23(30)26-13-7-2-3-8-14-26/h4-6,9-10,17,19H,2-3,7-8,11-16H2,1H3
InChIKeyLSFJLYVIYQKOTC-UHFFFAOYSA-N
XLogP2.80
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 97067476
6-methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-phenylpyridazin-4-one
CID 27049012
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1-phenylpyridazin-4-one;hydrochloride
CID 120655604
N-cyclohexyl-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51237420
6-methyl-1-phenyl-3-[(2S)-2-phenylmorpholine-4-carbonyl]pyridazin-4-one
CID 35266981
N-(cyclopentylmethyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 43067725
6-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395568
6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 53088770
6-methyl-4-oxo-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 9143796

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The IUPAC name of 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one (CID 8548127) is 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one.
What is the SMILES notation for 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The canonical SMILES for 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nn1-c1ccccc1.
What is the InChIKey of 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The InChIKey is LSFJLYVIYQKOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-18-17-21(29)22(25-28(18)20-9-5-4-6-10-20)24(31)27-15-11-19(12-16-27)23(30)26-13-7-2-3-8-14-26/h4-6,9-10,17,19H,2-3,7-8,11-16H2,1H3.
What are the key properties of 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one has a molecular weight of 422.53 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one is sourced from PubChem (CID 8548127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).