[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate

C23H26N2O2 — CID 23307209

IUPAC[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
SMILESCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)c2cccnc2)cc13
InChIInChI=1S/C23H26N2O2/c1-25-12-10-23-9-3-2-6-19(23)21(25)13-16-7-8-18(14-20(16)23)27-22(26)17-5-4-11-24-15-17/h4-5,7-8,11,14-15,19,21H,2-3,6,9-10,12-13H2,1H3/t19-,21+,23-/m0/s1
InChIKeyGZJXOSSXSRSWTL-WPYKKVEZSA-N
MW362.47 g/mol
LogP3.99
Rot. Bonds2

About [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate

[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate (PubChem CID 23307209) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
PubChem CID23307209
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
SMILESCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)c2cccnc2)cc13
InChIInChI=1S/C23H26N2O2/c1-25-12-10-23-9-3-2-6-19(23)21(25)13-16-7-8-18(14-20(16)23)27-22(26)17-5-4-11-24-15-17/h4-5,7-8,11,14-15,19,21H,2-3,6,9-10,12-13H2,1H3/t19-,21+,23-/m0/s1
InChIKeyGZJXOSSXSRSWTL-WPYKKVEZSA-N
XLogP3.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
trimethyl-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]silane
CID 57362227
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586
CID 156874487
CID 156874487
(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87119218
(1R,9R,10R)-4-(3-fluorophenoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22805354
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate (CID 23307209) is [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate is CN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)c2cccnc2)cc13.
What is the InChIKey of [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
The InChIKey is GZJXOSSXSRSWTL-WPYKKVEZSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-25-12-10-23-9-3-2-6-19(23)21(25)13-16-7-8-18(14-20(16)23)27-22(26)17-5-4-11-24-15-17/h4-5,7-8,11,14-15,19,21H,2-3,6,9-10,12-13H2,1H3/t19-,21+,23-/m0/s1.
What are the key properties of [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23307209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).