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

C29H34N2O4 — CID 74587851

IUPAC9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(CC1CCCN2CCCCC12)C3
InChIInChI=1S/C29H34N2O4/c1-19-27(21-9-3-4-11-25(21)33-2)28(32)22-12-13-26-23(29(22)35-19)17-30(18-34-26)16-20-8-7-15-31-14-6-5-10-24(20)31/h3-4,9,11-13,20,24H,5-8,10,14-18H2,1-2H3
InChIKeyQSUZPFPANNDICT-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.19
Rot. Bonds4

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

9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 74587851) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID74587851
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(CC1CCCN2CCCCC12)C3
InChIInChI=1S/C29H34N2O4/c1-19-27(21-9-3-4-11-25(21)33-2)28(32)22-12-13-26-23(29(22)35-19)17-30(18-34-26)16-20-8-7-15-31-14-6-5-10-24(20)31/h3-4,9,11-13,20,24H,5-8,10,14-18H2,1-2H3
InChIKeyQSUZPFPANNDICT-UHFFFAOYSA-N
XLogP5.19
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 74587851) is 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(CC1CCCN2CCCCC12)C3.
What is the InChIKey of 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is QSUZPFPANNDICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19-27(21-9-3-4-11-25(21)33-2)28(32)22-12-13-26-23(29(22)35-19)17-30(18-34-26)16-20-8-7-15-31-14-6-5-10-24(20)31/h3-4,9,11-13,20,24H,5-8,10,14-18H2,1-2H3.
What are the key properties of 9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 474.60 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 74587851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).