(7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one

C20H26N2O3 — CID 156745777

IUPAC(7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one
SMILESCC#CC1CCC(OCC2/C(=N/O)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C20H26N2O3/c1-3-4-15-6-10-17(11-7-15)25-13-19-18(21-24)12-9-16-8-5-14(2)20(23)22(16)19/h5,8,15,17,19,24H,6-7,9-13H2,1-2H3/b21-18+
InChIKeySYODTOZGABOBQD-DYTRJAOYSA-N
MW342.44 g/mol
LogP3.07
Rot. Bonds3

About (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one

(7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one (PubChem CID 156745777) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one.

Molecular Properties

Compound Name(7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one
PubChem CID156745777
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one
SMILESCC#CC1CCC(OCC2/C(=N/O)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C20H26N2O3/c1-3-4-15-6-10-17(11-7-15)25-13-19-18(21-24)12-9-16-8-5-14(2)20(23)22(16)19/h5,8,15,17,19,24H,6-7,9-13H2,1-2H3/b21-18+
InChIKeySYODTOZGABOBQD-DYTRJAOYSA-N
XLogP3.07
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one?
The IUPAC name of (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one (CID 156745777) is (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one.
What is the SMILES notation for (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one?
The canonical SMILES for (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one is CC#CC1CCC(OCC2/C(=N/O)CCc3ccc(C)c(=O)n32)CC1.
What is the InChIKey of (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one?
The InChIKey is SYODTOZGABOBQD-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-4-15-6-10-17(11-7-15)25-13-19-18(21-24)12-9-16-8-5-14(2)20(23)22(16)19/h5,8,15,17,19,24H,6-7,9-13H2,1-2H3/b21-18+.
What are the key properties of (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one?
(7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one has a molecular weight of 342.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-hydroxyimino-3-methyl-6-[(4-prop-1-ynylcyclohexyl)oxymethyl]-8,9-dihydro-6H-quinolizin-4-one is sourced from PubChem (CID 156745777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).