methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate

C18H17NO3 — CID 56963712

IUPACmethyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)N1Cc1cc3ccccc3cc1C2
InChIInChI=1S/C18H17NO3/c1-22-17(21)18-7-6-16(20)19(18)11-15-9-13-5-3-2-4-12(13)8-14(15)10-18/h2-5,8-9H,6-7,10-11H2,1H3/t18-/m1/s1
InChIKeyHACPCOVZQGCSPO-GOSISDBHSA-N
MW295.34 g/mol
LogP2.43
Rot. Bonds1

About methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate

methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate (PubChem CID 56963712) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate.

Molecular Properties

Compound Namemethyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
PubChem CID56963712
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)N1Cc1cc3ccccc3cc1C2
InChIInChI=1S/C18H17NO3/c1-22-17(21)18-7-6-16(20)19(18)11-15-9-13-5-3-2-4-12(13)8-14(15)10-18/h2-5,8-9H,6-7,10-11H2,1H3/t18-/m1/s1
InChIKeyHACPCOVZQGCSPO-GOSISDBHSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate with MolForge

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Related Compounds

methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
CID 53375615
dimethyl 3-methyl-10-oxo-11-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),4,6,8,13,15(19)-hexaene-17,17-dicarboxylate
CID 11269719
ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 140761476
3,6-dioxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylic acid
CID 170451238
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
CID 164680766
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210407
methyl 8,10-dimethoxy-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 14667558
dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
CID 101492863
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate
CID 98469684

Frequently Asked Questions

What is the IUPAC name of methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
The IUPAC name of methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate (CID 56963712) is methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate.
What is the SMILES notation for methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
The canonical SMILES for methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate is COC(=O)[C@]12CCC(=O)N1Cc1cc3ccccc3cc1C2.
What is the InChIKey of methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
The InChIKey is HACPCOVZQGCSPO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-17(21)18-7-6-16(20)19(18)11-15-9-13-5-3-2-4-12(13)8-14(15)10-18/h2-5,8-9H,6-7,10-11H2,1H3/t18-/m1/s1.
What are the key properties of methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate is sourced from PubChem (CID 56963712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).