(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C20H30N2O — CID 129151292

IUPAC(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCC(C)CCN1CC[C@]2(C)c3cc(C(N)=O)ccc3CC1[C@@H]2C
InChIInChI=1S/C20H30N2O/c1-13(2)7-9-22-10-8-20(4)14(3)18(22)12-15-5-6-16(19(21)23)11-17(15)20/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H2,21,23)/t14-,18?,20-/m0/s1
InChIKeySRNPMMAKEODNDI-GUVZCDSQSA-N
MW314.47 g/mol
LogP3.36
Rot. Bonds4

About (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 129151292) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID129151292
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCC(C)CCN1CC[C@]2(C)c3cc(C(N)=O)ccc3CC1[C@@H]2C
InChIInChI=1S/C20H30N2O/c1-13(2)7-9-22-10-8-20(4)14(3)18(22)12-15-5-6-16(19(21)23)11-17(15)20/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H2,21,23)/t14-,18?,20-/m0/s1
InChIKeySRNPMMAKEODNDI-GUVZCDSQSA-N
XLogP3.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 129151292) is (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CC(C)CCN1CC[C@]2(C)c3cc(C(N)=O)ccc3CC1[C@@H]2C.
What is the InChIKey of (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is SRNPMMAKEODNDI-GUVZCDSQSA-N. The full InChI is InChI=1S/C20H30N2O/c1-13(2)7-9-22-10-8-20(4)14(3)18(22)12-15-5-6-16(19(21)23)11-17(15)20/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H2,21,23)/t14-,18?,20-/m0/s1.
What are the key properties of (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 314.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 129151292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).