2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

C20H25N3O — CID 71705017

IUPAC2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CN1CCC(c3ccccc3)C1)CCCCC2
InChIInChI=1S/C20H25N3O/c24-20-13-17-9-5-2-6-10-19(17)21-23(20)15-22-12-11-18(14-22)16-7-3-1-4-8-16/h1,3-4,7-8,13,18H,2,5-6,9-12,14-15H2
InChIKeyJJTGEXKCXPEMRD-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.96
Rot. Bonds3

About 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (PubChem CID 71705017) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
PubChem CID71705017
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CN1CCC(c3ccccc3)C1)CCCCC2
InChIInChI=1S/C20H25N3O/c24-20-13-17-9-5-2-6-10-19(17)21-23(20)15-22-12-11-18(14-22)16-7-3-1-4-8-16/h1,3-4,7-8,13,18H,2,5-6,9-12,14-15H2
InChIKeyJJTGEXKCXPEMRD-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one with MolForge

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Related Compounds

2-[(1-benzylazetidin-3-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928895
2-[2-oxo-2-[(2R)-2-phenylmorpholin-4-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 52898382
6-(2-methoxyphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
CID 96558044
6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
CID 96557622
2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914877
N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]benzamide
CID 46961824
2-[[1-(oxolan-2-ylmethyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928830
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 9439842
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864812
2-[[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862913
2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126851792

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The IUPAC name of 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (CID 71705017) is 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The canonical SMILES for 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is O=c1cc2c(nn1CN1CCC(c3ccccc3)C1)CCCCC2.
What is the InChIKey of 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The InChIKey is JJTGEXKCXPEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c24-20-13-17-9-5-2-6-10-19(17)21-23(20)15-22-12-11-18(14-22)16-7-3-1-4-8-16/h1,3-4,7-8,13,18H,2,5-6,9-12,14-15H2.
What are the key properties of 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one has a molecular weight of 323.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 71705017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).