methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate

C17H18N2O3 — CID 10108711

IUPACmethyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
SMILESCOC(=O)[C@]12CC(C)=C[C@H](Cc3nc(OC)ccc31)[C@H]2C#N
InChIInChI=1S/C17H18N2O3/c1-10-6-11-7-14-12(4-5-15(19-14)21-2)17(8-10,13(11)9-18)16(20)22-3/h4-6,11,13H,7-8H2,1-3H3/t11-,13-,17-/m1/s1
InChIKeyMDDDNINNWUMKPW-CJBNDPTMSA-N
MW298.34 g/mol
LogP2.16
Rot. Bonds2

About methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate

methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate (PubChem CID 10108711) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
PubChem CID10108711
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
SMILESCOC(=O)[C@]12CC(C)=C[C@H](Cc3nc(OC)ccc31)[C@H]2C#N
InChIInChI=1S/C17H18N2O3/c1-10-6-11-7-14-12(4-5-15(19-14)21-2)17(8-10,13(11)9-18)16(20)22-3/h4-6,11,13H,7-8H2,1-3H3/t11-,13-,17-/m1/s1
InChIKeyMDDDNINNWUMKPW-CJBNDPTMSA-N
XLogP2.16
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate with MolForge

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Related Compounds

(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide
CID 10357969
methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 14313240
methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 10043874
(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
CID 173470588
methyl (1S,9R)-11-methyl-13-oxo-5-propan-2-yloxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 102455316
methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
CID 139716694
[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]azanide
CID 140709036
methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
CID 10424872
methyl N-(2,6-dimethoxy-5-methyl-7,8-dihydro-6H-quinolin-5-yl)carbamate
CID 15478789
methyl (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
CID 10827186
methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate
CID 54763426
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate (CID 10108711) is methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate is COC(=O)[C@]12CC(C)=C[C@H](Cc3nc(OC)ccc31)[C@H]2C#N.
What is the InChIKey of methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
The InChIKey is MDDDNINNWUMKPW-CJBNDPTMSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-6-11-7-14-12(4-5-15(19-14)21-2)17(8-10,13(11)9-18)16(20)22-3/h4-6,11,13H,7-8H2,1-3H3/t11-,13-,17-/m1/s1.
What are the key properties of methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate is sourced from PubChem (CID 10108711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).