N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C34H35N5O — CID 46348251

IUPACN-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C34H35N5O/c1-5-25-12-9-10-15-30(25)35-34(40)38-22-29-24(4)36-39(28-13-7-6-8-14-28)33(29)37-21-11-16-31(37)32(38)27-19-17-26(18-20-27)23(2)3/h6-21,23,32H,5,22H2,1-4H3,(H,35,40)
InChIKeyIELVHRAYFDRWIY-UHFFFAOYSA-N
MW529.69 g/mol
LogP7.79
Rot. Bonds5

About N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348251) has the molecular formula C34H35N5O and a molecular weight of 529.69 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348251
Molecular FormulaC34H35N5O
Molecular Weight529.69 g/mol
Exact Mass529.28
IUPAC NameN-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C34H35N5O/c1-5-25-12-9-10-15-30(25)35-34(40)38-22-29-24(4)36-39(28-13-7-6-8-14-28)33(29)37-21-11-16-31(37)32(38)27-19-17-26(18-20-27)23(2)3/h6-21,23,32H,5,22H2,1-4H3,(H,35,40)
InChIKeyIELVHRAYFDRWIY-UHFFFAOYSA-N
XLogP7.79
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

(9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874432
(9R)-5-methyl-N-(2-methylphenyl)-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874196
(9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874207
N-(2-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348234
(9R)-N-(2,4-dimethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874204
(9S)-5-methyl-N-(4-methylphenyl)-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874193
(9R)-N-(2-chlorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874404
9-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348416
(9R)-N-(2,5-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225610
(9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330595
(9R)-N-(3,4-dimethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874188
N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348175

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348251) is N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccc(C(C)C)cc1.
What is the InChIKey of N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is IELVHRAYFDRWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O/c1-5-25-12-9-10-15-30(25)35-34(40)38-22-29-24(4)36-39(28-13-7-6-8-14-28)33(29)37-21-11-16-31(37)32(38)27-19-17-26(18-20-27)23(2)3/h6-21,23,32H,5,22H2,1-4H3,(H,35,40).
What are the key properties of N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).