3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one

C19H21N3O2 — CID 97067476

IUPAC3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2C[C@H]3CCC[C@H]3C2)nn1-c1ccccc1
InChIInChI=1S/C19H21N3O2/c1-13-10-17(23)18(20-22(13)16-8-3-2-4-9-16)19(24)21-11-14-6-5-7-15(14)12-21/h2-4,8-10,14-15H,5-7,11-12H2,1H3/t14-,15+
InChIKeyHBUNHDYQGONOCK-GASCZTMLSA-N
MW323.40 g/mol
LogP2.41
Rot. Bonds2

About 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one

3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one (PubChem CID 97067476) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one.

Molecular Properties

Compound Name3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one
PubChem CID97067476
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2C[C@H]3CCC[C@H]3C2)nn1-c1ccccc1
InChIInChI=1S/C19H21N3O2/c1-13-10-17(23)18(20-22(13)16-8-3-2-4-9-16)19(24)21-11-14-6-5-7-15(14)12-21/h2-4,8-10,14-15H,5-7,11-12H2,1H3/t14-,15+
InChIKeyHBUNHDYQGONOCK-GASCZTMLSA-N
XLogP2.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one with MolForge

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Related Compounds

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
3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8548127
6-methyl-1-phenyl-3-[(2S)-2-phenylmorpholine-4-carbonyl]pyridazin-4-one
CID 35266981
6-methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-phenylpyridazin-4-one
CID 27049012
N-cyclohexyl-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51237420
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
N-(cyclopentylmethyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 43067725
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 56812348
3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 9092841
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 119412676

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The IUPAC name of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one (CID 97067476) is 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one.
What is the SMILES notation for 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The canonical SMILES for 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2C[C@H]3CCC[C@H]3C2)nn1-c1ccccc1.
What is the InChIKey of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The InChIKey is HBUNHDYQGONOCK-GASCZTMLSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-10-17(23)18(20-22(13)16-8-3-2-4-9-16)19(24)21-11-14-6-5-7-15(14)12-21/h2-4,8-10,14-15H,5-7,11-12H2,1H3/t14-,15+.
What are the key properties of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one has a molecular weight of 323.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one is sourced from PubChem (CID 97067476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).