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

C35H42N2O3 — CID 71454362

IUPAC10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCOc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIInChI=1S/C35H42N2O3/c1-23-31-20-28-11-12-29(19-30(28)35(23,2)16-18-37(31)22-25-5-6-25)34(38)36-17-15-24-7-9-26(10-8-24)27-13-14-32(39-3)33(21-27)40-4/h7-14,19,21,23,25,31H,5-6,15-18,20,22H2,1-4H3,(H,36,38)
InChIKeyPWHGDVUYVPECPZ-UHFFFAOYSA-N
MW538.73 g/mol
LogP6.28
Rot. Bonds9

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

10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 71454362) has the molecular formula C35H42N2O3 and a molecular weight of 538.73 g/mol. Its IUPAC name is 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID71454362
Molecular FormulaC35H42N2O3
Molecular Weight538.73 g/mol
Exact Mass538.32
IUPAC Name10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCOc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIInChI=1S/C35H42N2O3/c1-23-31-20-28-11-12-29(19-30(28)35(23,2)16-18-37(31)22-25-5-6-25)34(38)36-17-15-24-7-9-26(10-8-24)27-13-14-32(39-3)33(21-27)40-4/h7-14,19,21,23,25,31H,5-6,15-18,20,22H2,1-4H3,(H,36,38)
InChIKeyPWHGDVUYVPECPZ-UHFFFAOYSA-N
XLogP6.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-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 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 71454362) is 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC.
What is the InChIKey of 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is PWHGDVUYVPECPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3/c1-23-31-20-28-11-12-29(19-30(28)35(23,2)16-18-37(31)22-25-5-6-25)34(38)36-17-15-24-7-9-26(10-8-24)27-13-14-32(39-3)33(21-27)40-4/h7-14,19,21,23,25,31H,5-6,15-18,20,22H2,1-4H3,(H,36,38).
What are the key properties of 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 538.73 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclopropylmethyl)-N-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 71454362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).