2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H27N3O2 — CID 126935454

IUPAC2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3CCOCC3)CC1)CCC2
InChIInChI=1S/C18H27N3O2/c22-18-12-13-2-1-3-17(13)20-21(18)16-6-4-14(5-7-16)19-15-8-10-23-11-9-15/h12,14-16,19H,1-11H2
InChIKeyAQZXCASDAQZVJM-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935454) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935454
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3CCOCC3)CC1)CCC2
InChIInChI=1S/C18H27N3O2/c22-18-12-13-2-1-3-17(13)20-21(18)16-6-4-14(5-7-16)19-15-8-10-23-11-9-15/h12,14-16,19H,1-11H2
InChIKeyAQZXCASDAQZVJM-UHFFFAOYSA-N
XLogP1.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935454) is 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NC3CCOCC3)CC1)CCC2.
What is the InChIKey of 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is AQZXCASDAQZVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-18-12-13-2-1-3-17(13)20-21(18)16-6-4-14(5-7-16)19-15-8-10-23-11-9-15/h12,14-16,19H,1-11H2.
What are the key properties of 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 317.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).