(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C24H31N3O — CID 118507302

IUPAC(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCN1CC[C@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2N(C)CCc1ccccc1
InChIInChI=1S/C24H31N3O/c1-24-12-14-26(2)21(16-18-9-10-19(23(25)28)15-20(18)24)22(24)27(3)13-11-17-7-5-4-6-8-17/h4-10,15,21-22H,11-14,16H2,1-3H3,(H2,25,28)/t21-,22+,24-/m1/s1
InChIKeyRTJYCSXGPYLRLS-AOHZBQACSA-N
MW377.53 g/mol
LogP2.85
Rot. Bonds5

About (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 118507302) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID118507302
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCN1CC[C@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2N(C)CCc1ccccc1
InChIInChI=1S/C24H31N3O/c1-24-12-14-26(2)21(16-18-9-10-19(23(25)28)15-20(18)24)22(24)27(3)13-11-17-7-5-4-6-8-17/h4-10,15,21-22H,11-14,16H2,1-3H3,(H2,25,28)/t21-,22+,24-/m1/s1
InChIKeyRTJYCSXGPYLRLS-AOHZBQACSA-N
XLogP2.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 118507302) is (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CN1CC[C@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2N(C)CCc1ccccc1.
What is the InChIKey of (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is RTJYCSXGPYLRLS-AOHZBQACSA-N. The full InChI is InChI=1S/C24H31N3O/c1-24-12-14-26(2)21(16-18-9-10-19(23(25)28)15-20(18)24)22(24)27(3)13-11-17-7-5-4-6-8-17/h4-10,15,21-22H,11-14,16H2,1-3H3,(H2,25,28)/t21-,22+,24-/m1/s1.
What are the key properties of (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 118507302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).