13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C24H27N5O2 — CID 123418564

IUPAC13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCN1CCC2(C)c3cc(C(N)=O)ccc3CC1C2N(C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H27N5O2/c1-24-10-11-28(2)20(13-16-6-7-17(22(26)30)12-19(16)24)21(24)29(3)23(31)27-18-8-4-15(14-25)5-9-18/h4-9,12,20-21H,10-11,13H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyKEXHBZBCCXOPCV-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.71
Rot. Bonds3

About 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 123418564) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID123418564
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCN1CCC2(C)c3cc(C(N)=O)ccc3CC1C2N(C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H27N5O2/c1-24-10-11-28(2)20(13-16-6-7-17(22(26)30)12-19(16)24)21(24)29(3)23(31)27-18-8-4-15(14-25)5-9-18/h4-9,12,20-21H,10-11,13H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyKEXHBZBCCXOPCV-UHFFFAOYSA-N
XLogP2.71
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 90148761
10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide
CID 123169180
(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide
CID 144958112
4-[[[(1R,13S)-10-(cyclopropylmethyl)-1,4-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylcarbamoyl]amino]benzamide
CID 90148818
(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
(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 140778671
3-(1,3-benzoxazol-2-yl)-1-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 140778656
3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 123641580
N-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
CID 140641117
3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane
CID 159361688
4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 123144976
3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
CID 63297846

Frequently Asked Questions

What is the IUPAC name of 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 123418564) is 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CN1CCC2(C)c3cc(C(N)=O)ccc3CC1C2N(C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is KEXHBZBCCXOPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24-10-11-28(2)20(13-16-6-7-17(22(26)30)12-19(16)24)21(24)29(3)23(31)27-18-8-4-15(14-25)5-9-18/h4-9,12,20-21H,10-11,13H2,1-3H3,(H2,26,30)(H,27,31).
What are the key properties of 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 123418564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).