2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

C24H31N3O2 — CID 51585045

IUPAC2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESCc1ccc([C@@H](C)C(=O)N2CCC(n3nc4c(cc3=O)CCCCC4)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-17-8-10-19(11-9-17)18(2)24(29)26-14-12-21(13-15-26)27-23(28)16-20-6-4-3-5-7-22(20)25-27/h8-11,16,18,21H,3-7,12-15H2,1-2H3/t18-/m1/s1
InChIKeySFMWJETZXURFHF-GOSISDBHSA-N
MW393.53 g/mol
LogP3.79
Rot. Bonds3

About 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (PubChem CID 51585045) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
PubChem CID51585045
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESCc1ccc([C@@H](C)C(=O)N2CCC(n3nc4c(cc3=O)CCCCC4)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-17-8-10-19(11-9-17)18(2)24(29)26-14-12-21(13-15-26)27-23(28)16-20-6-4-3-5-7-22(20)25-27/h8-11,16,18,21H,3-7,12-15H2,1-2H3/t18-/m1/s1
InChIKeySFMWJETZXURFHF-GOSISDBHSA-N
XLogP3.79
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The IUPAC name of 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (CID 51585045) is 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The canonical SMILES for 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is Cc1ccc([C@@H](C)C(=O)N2CCC(n3nc4c(cc3=O)CCCCC4)CC2)cc1.
What is the InChIKey of 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The InChIKey is SFMWJETZXURFHF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17-8-10-19(11-9-17)18(2)24(29)26-14-12-21(13-15-26)27-23(28)16-20-6-4-3-5-7-22(20)25-27/h8-11,16,18,21H,3-7,12-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one has a molecular weight of 393.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 51585045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).