9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C29H34N2O5 — CID 74587901

IUPAC9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)CN(CC2CCCN3CCCCC23)CO4)c(OC)c1
InChIInChI=1S/C29H34N2O5/c1-33-21-9-10-22(27(15-21)34-2)23-14-19-8-11-26-24(28(19)36-29(23)32)17-30(18-35-26)16-20-6-5-13-31-12-4-3-7-25(20)31/h8-11,14-15,20,25H,3-7,12-13,16-18H2,1-2H3
InChIKeyLVPHRICAQHKGBX-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.89
Rot. Bonds5

About 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 74587901) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID74587901
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)CN(CC2CCCN3CCCCC23)CO4)c(OC)c1
InChIInChI=1S/C29H34N2O5/c1-33-21-9-10-22(27(15-21)34-2)23-14-19-8-11-26-24(28(19)36-29(23)32)17-30(18-35-26)16-20-6-5-13-31-12-4-3-7-25(20)31/h8-11,14-15,20,25H,3-7,12-13,16-18H2,1-2H3
InChIKeyLVPHRICAQHKGBX-UHFFFAOYSA-N
XLogP4.89
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-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 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 74587901) is 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(CC2CCCN3CCCCC23)CO4)c(OC)c1.
What is the InChIKey of 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is LVPHRICAQHKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-33-21-9-10-22(27(15-21)34-2)23-14-19-8-11-26-24(28(19)36-29(23)32)17-30(18-35-26)16-20-6-5-13-31-12-4-3-7-25(20)31/h8-11,14-15,20,25H,3-7,12-13,16-18H2,1-2H3.
What are the key properties of 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 490.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 74587901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).