N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide

C29H31ClN4O2 — CID 34319421

IUPACN-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide
SMILESCCC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(=O)CC)c4cc(Cl)ccc4C)nn13)CCCC2
InChIInChI=1S/C29H31ClN4O2/c1-4-24(35)28-27(20-11-7-6-8-12-20)22-13-9-10-16-32-25(31-34(28)29(22)32)18-33(26(36)5-2)23-17-21(30)15-14-19(23)3/h6-8,11-12,14-15,17H,4-5,9-10,13,16,18H2,1-3H3
InChIKeyQLGDGQHBMOKEHD-UHFFFAOYSA-N
MW503.05 g/mol
LogP6.64
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide

N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide (PubChem CID 34319421) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide
PubChem CID34319421
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC NameN-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide
SMILESCCC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(=O)CC)c4cc(Cl)ccc4C)nn13)CCCC2
InChIInChI=1S/C29H31ClN4O2/c1-4-24(35)28-27(20-11-7-6-8-12-20)22-13-9-10-16-32-25(31-34(28)29(22)32)18-33(26(36)5-2)23-17-21(30)15-14-19(23)3/h6-8,11-12,14-15,17H,4-5,9-10,13,16,18H2,1-3H3
InChIKeyQLGDGQHBMOKEHD-UHFFFAOYSA-N
XLogP6.64
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide with MolForge

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Related Compounds

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
N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 2324716
[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2,5-dimethylphenyl)methanone
CID 2353170
6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 34637933
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2004225
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
2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 23994680
1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2017641
6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-[(4-fluoroanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 16761418
6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2380449
6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129289
ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3680126

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide (CID 34319421) is N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide is CCC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(=O)CC)c4cc(Cl)ccc4C)nn13)CCCC2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide?
The InChIKey is QLGDGQHBMOKEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-4-24(35)28-27(20-11-7-6-8-12-20)22-13-9-10-16-32-25(31-34(28)29(22)32)18-33(26(36)5-2)23-17-21(30)15-14-19(23)3/h6-8,11-12,14-15,17H,4-5,9-10,13,16,18H2,1-3H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide?
N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide has a molecular weight of 503.05 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide is sourced from PubChem (CID 34319421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).