N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide

C29H27N7O — CID 20874926

IUPACN-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
SMILESCc1ccc(CCNC(=O)CCCc2nnc3n4nc(-c5ccccc5)nc4c4ccccc4n23)cc1
InChIInChI=1S/C29H27N7O/c1-20-14-16-21(17-15-20)18-19-30-26(37)13-7-12-25-32-33-29-35(25)24-11-6-5-10-23(24)28-31-27(34-36(28)29)22-8-3-2-4-9-22/h2-6,8-11,14-17H,7,12-13,18-19H2,1H3,(H,30,37)
InChIKeyKTJQZHLVZKHKQZ-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.58
Rot. Bonds8

About N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide

N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide (PubChem CID 20874926) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
PubChem CID20874926
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC NameN-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
SMILESCc1ccc(CCNC(=O)CCCc2nnc3n4nc(-c5ccccc5)nc4c4ccccc4n23)cc1
InChIInChI=1S/C29H27N7O/c1-20-14-16-21(17-15-20)18-19-30-26(37)13-7-12-25-32-33-29-35(25)24-11-6-5-10-23(24)28-31-27(34-36(28)29)22-8-3-2-4-9-22/h2-6,8-11,14-17H,7,12-13,18-19H2,1H3,(H,30,37)
InChIKeyKTJQZHLVZKHKQZ-UHFFFAOYSA-N
XLogP4.58
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide with MolForge

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Related Compounds

4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 20874869
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-(2-phenylethyl)butanamide
CID 6619901
N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
CID 20874917
N-cyclopropyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
CID 20874922
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874920
N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
CID 20874875
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874882
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874906
1-(4-benzylpiperidin-1-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874905
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874921
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880905

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide (CID 20874926) is N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide is Cc1ccc(CCNC(=O)CCCc2nnc3n4nc(-c5ccccc5)nc4c4ccccc4n23)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
The InChIKey is KTJQZHLVZKHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-20-14-16-21(17-15-20)18-19-30-26(37)13-7-12-25-32-33-29-35(25)24-11-6-5-10-23(24)28-31-27(34-36(28)29)22-8-3-2-4-9-22/h2-6,8-11,14-17H,7,12-13,18-19H2,1H3,(H,30,37).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide has a molecular weight of 489.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide is sourced from PubChem (CID 20874926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).