methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate

C21H24N2O3 — CID 102116997

IUPACmethyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
SMILESC/C=C1\CN2[C@H]3C[C@@H]1C(C(=O)OC)[C@@H]2C[C@@]31C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H24N2O3/c1-4-12-11-23-16-10-21(17(23)9-13(12)18(16)19(24)26-3)14-7-5-6-8-15(14)22(2)20(21)25/h4-8,13,16-18H,9-11H2,1-3H3/b12-4+/t13-,16-,17-,18?,21-/m0/s1
InChIKeyLPMASMRAEMCPFQ-OWGNUHBJSA-N
MW352.43 g/mol
LogP2.11
Rot. Bonds1

About methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate

methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate (PubChem CID 102116997) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
PubChem CID102116997
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
SMILESC/C=C1\CN2[C@H]3C[C@@H]1C(C(=O)OC)[C@@H]2C[C@@]31C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H24N2O3/c1-4-12-11-23-16-10-21(17(23)9-13(12)18(16)19(24)26-3)14-7-5-6-8-15(14)22(2)20(21)25/h4-8,13,16-18H,9-11H2,1-3H3/b12-4+/t13-,16-,17-,18?,21-/m0/s1
InChIKeyLPMASMRAEMCPFQ-OWGNUHBJSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate with MolForge

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Related Compounds

(1R,2S,3S,5S,6S,9Z)-9-ethylidene-2-(hydroxymethyl)-1'-methylspiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2'-one
CID 162917448
methyl 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162859392
methyl (9S,10S,12S,13E,16S,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 134716704
(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 176729905
methyl 13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162818751
(1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 118715146
methyl (1R,11S,14E,15S,17S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 21126278
methyl 9-ethyl-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624565
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate?
The IUPAC name of methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate (CID 102116997) is methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate.
What is the SMILES notation for methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate?
The canonical SMILES for methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate is C/C=C1\CN2[C@H]3C[C@@H]1C(C(=O)OC)[C@@H]2C[C@@]31C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate?
The InChIKey is LPMASMRAEMCPFQ-OWGNUHBJSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-12-11-23-16-10-21(17(23)9-13(12)18(16)19(24)26-3)14-7-5-6-8-15(14)22(2)20(21)25/h4-8,13,16-18H,9-11H2,1-3H3/b12-4+/t13-,16-,17-,18?,21-/m0/s1.
What are the key properties of methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate?
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate is sourced from PubChem (CID 102116997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).