N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C29H32N4O2 — CID 2112168

IUPACN-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCOc1ccccc1-c1nn2c(C(=O)NC3CCCCC3)c(-c3ccccc3)c3c2n1CCCC3
InChIInChI=1S/C29H32N4O2/c1-35-24-18-9-8-16-22(24)27-31-33-26(28(34)30-21-14-6-3-7-15-21)25(20-12-4-2-5-13-20)23-17-10-11-19-32(27)29(23)33/h2,4-5,8-9,12-13,16,18,21H,3,6-7,10-11,14-15,17,19H2,1H3,(H,30,34)
InChIKeyPMUCZWWMTUJAHT-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.88
Rot. Bonds5

About N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 2112168) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID2112168
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCOc1ccccc1-c1nn2c(C(=O)NC3CCCCC3)c(-c3ccccc3)c3c2n1CCCC3
InChIInChI=1S/C29H32N4O2/c1-35-24-18-9-8-16-22(24)27-31-33-26(28(34)30-21-14-6-3-7-15-21)25(20-12-4-2-5-13-20)23-17-10-11-19-32(27)29(23)33/h2,4-5,8-9,12-13,16,18,21H,3,6-7,10-11,14-15,17,19H2,1H3,(H,30,34)
InChIKeyPMUCZWWMTUJAHT-UHFFFAOYSA-N
XLogP5.88
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2010654
N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3674888
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CID 2330328
[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate
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CID 9041373
2-[4-[[4-(2-methoxyphenyl)benzoyl]amino]piperidin-1-yl]acetic acid
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CID 46080012
6-(4-chlorophenyl)-N-cyclohexyl-2-[(4-methylanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2375876
N-cycloheptyl-2-methyl-5-oxo-4-phenyl-1,2-oxazole-3-carboxamide
CID 110680876
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3619452
2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44789664
1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one
CID 34883526

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 2112168) is N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is COc1ccccc1-c1nn2c(C(=O)NC3CCCCC3)c(-c3ccccc3)c3c2n1CCCC3.
What is the InChIKey of N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is PMUCZWWMTUJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-35-24-18-9-8-16-22(24)27-31-33-26(28(34)30-21-14-6-3-7-15-21)25(20-12-4-2-5-13-20)23-17-10-11-19-32(27)29(23)33/h2,4-5,8-9,12-13,16,18,21H,3,6-7,10-11,14-15,17,19H2,1H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 2112168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).