(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C32H37N3O — CID 71579829

IUPAC(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H]1[C@@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C32H37N3O/c1-22-30-19-25-10-11-26(18-29(25)32(22,2)15-17-35(30)21-23-8-9-23)31(36)33-16-14-28-13-12-27(20-34-28)24-6-4-3-5-7-24/h3-7,10-13,18,20,22-23,30H,8-9,14-17,19,21H2,1-2H3,(H,33,36)/t22-,30-,32-/m0/s1
InChIKeyMJYXXZICLYPENA-CLBLHBHFSA-N
MW479.67 g/mol
LogP5.66
Rot. Bonds7

About (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 71579829) has the molecular formula C32H37N3O and a molecular weight of 479.67 g/mol. Its IUPAC name is (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID71579829
Molecular FormulaC32H37N3O
Molecular Weight479.67 g/mol
Exact Mass479.29
IUPAC Name(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H]1[C@@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C32H37N3O/c1-22-30-19-25-10-11-26(18-29(25)32(22,2)15-17-35(30)21-23-8-9-23)31(36)33-16-14-28-13-12-27(20-34-28)24-6-4-3-5-7-24/h3-7,10-13,18,20,22-23,30H,8-9,14-17,19,21H2,1-2H3,(H,33,36)/t22-,30-,32-/m0/s1
InChIKeyMJYXXZICLYPENA-CLBLHBHFSA-N
XLogP5.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-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 (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 71579829) is (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is C[C@H]1[C@@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is MJYXXZICLYPENA-CLBLHBHFSA-N. The full InChI is InChI=1S/C32H37N3O/c1-22-30-19-25-10-11-26(18-29(25)32(22,2)15-17-35(30)21-23-8-9-23)31(36)33-16-14-28-13-12-27(20-34-28)24-6-4-3-5-7-24/h3-7,10-13,18,20,22-23,30H,8-9,14-17,19,21H2,1-2H3,(H,33,36)/t22-,30-,32-/m0/s1.
What are the key properties of (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 71579829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).