methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate

C23H25NO5 — CID 10363294

IUPACmethyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate
SMILESCCC(C(=O)OC)c1cc(=O)n2c(c1C(=O)OC)C1Cc3ccccc3CC1C2
InChIInChI=1S/C23H25NO5/c1-4-16(22(26)28-2)18-11-19(25)24-12-15-9-13-7-5-6-8-14(13)10-17(15)21(24)20(18)23(27)29-3/h5-8,11,15-17H,4,9-10,12H2,1-3H3
InChIKeyXYBNRRYKRHDDET-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate

methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate (PubChem CID 10363294) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate
PubChem CID10363294
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate
SMILESCCC(C(=O)OC)c1cc(=O)n2c(c1C(=O)OC)C1Cc3ccccc3CC1C2
InChIInChI=1S/C23H25NO5/c1-4-16(22(26)28-2)18-11-19(25)24-12-15-9-13-7-5-6-8-14(13)10-17(15)21(24)20(18)23(27)29-3/h5-8,11,15-17H,4,9-10,12H2,1-3H3
InChIKeyXYBNRRYKRHDDET-UHFFFAOYSA-N
XLogP2.81
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate?
The IUPAC name of methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate (CID 10363294) is methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate.
What is the SMILES notation for methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate?
The canonical SMILES for methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate is CCC(C(=O)OC)c1cc(=O)n2c(c1C(=O)OC)C1Cc3ccccc3CC1C2.
What is the InChIKey of methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate?
The InChIKey is XYBNRRYKRHDDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-16(22(26)28-2)18-11-19(25)24-12-15-9-13-7-5-6-8-14(13)10-17(15)21(24)20(18)23(27)29-3/h5-8,11,15-17H,4,9-10,12H2,1-3H3.
What are the key properties of methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate?
methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate is sourced from PubChem (CID 10363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).