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

C33H38N2O — CID 67415236

IUPAC(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)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)NCCc4ccccc4-c4ccccc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31-,33-/m1/s1
InChIKeyVHBQYOYZNDRQMW-FWZGMSPUSA-N
MW478.68 g/mol
LogP6.26
Rot. Bonds7

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

(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 67415236) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID67415236
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC Name(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)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)NCCc4ccccc4-c4ccccc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31-,33-/m1/s1
InChIKeyVHBQYOYZNDRQMW-FWZGMSPUSA-N
XLogP6.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)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 (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 67415236) is (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)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)NCCc4ccccc4-c4ccccc4)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is VHBQYOYZNDRQMW-FWZGMSPUSA-N. The full InChI is InChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31-,33-/m1/s1.
What are the key properties of (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 67415236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).