2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C19H29N3O3 — CID 126935534

IUPAC2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC3(O)CCOCC3)CC1)CCC2
InChIInChI=1S/C19H29N3O3/c23-18-12-14-2-1-3-17(14)21-22(18)16-6-4-15(5-7-16)20-13-19(24)8-10-25-11-9-19/h12,15-16,20,24H,1-11,13H2
InChIKeyVPNZMCYGEXNMEX-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.35
Rot. Bonds4

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

2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935534) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935534
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC3(O)CCOCC3)CC1)CCC2
InChIInChI=1S/C19H29N3O3/c23-18-12-14-2-1-3-17(14)21-22(18)16-6-4-15(5-7-16)20-13-19(24)8-10-25-11-9-19/h12,15-16,20,24H,1-11,13H2
InChIKeyVPNZMCYGEXNMEX-UHFFFAOYSA-N
XLogP1.35
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935534) is 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NCC3(O)CCOCC3)CC1)CCC2.
What is the InChIKey of 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is VPNZMCYGEXNMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c23-18-12-14-2-1-3-17(14)21-22(18)16-6-4-15(5-7-16)20-13-19(24)8-10-25-11-9-19/h12,15-16,20,24H,1-11,13H2.
What are the key properties of 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 347.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyoxan-4-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).