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

C23H23N7O — CID 6619901

IUPAC4-(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
SMILESCc1nc2c3ccccc3n3c(CCCC(=O)NCCc4ccccc4)nnc3n2n1
InChIInChI=1S/C23H23N7O/c1-16-25-22-18-10-5-6-11-19(18)29-20(26-27-23(29)30(22)28-16)12-7-13-21(31)24-15-14-17-8-3-2-4-9-17/h2-6,8-11H,7,12-15H2,1H3,(H,24,31)
InChIKeyIEZWVVCKIXSUJK-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.92
Rot. Bonds7

About 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

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 (PubChem CID 6619901) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID6619901
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name4-(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
SMILESCc1nc2c3ccccc3n3c(CCCC(=O)NCCc4ccccc4)nnc3n2n1
InChIInChI=1S/C23H23N7O/c1-16-25-22-18-10-5-6-11-19(18)29-20(26-27-23(29)30(22)28-16)12-7-13-21(31)24-15-14-17-8-3-2-4-9-17/h2-6,8-11H,7,12-15H2,1H3,(H,24,31)
InChIKeyIEZWVVCKIXSUJK-UHFFFAOYSA-N
XLogP2.92
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
1-[4-(4-acetylphenyl)piperazin-1-yl]-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)butan-1-one
CID 20874861
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
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)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 20874868
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
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c3ccccc3n3c(CCCC(=O)NCCc4ccccc4)nnc3n2n1.
What is the InChIKey of 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?
The InChIKey is IEZWVVCKIXSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-16-25-22-18-10-5-6-11-19(18)29-20(26-27-23(29)30(22)28-16)12-7-13-21(31)24-15-14-17-8-3-2-4-9-17/h2-6,8-11H,7,12-15H2,1H3,(H,24,31).
What are the key properties of 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?
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 has a molecular weight of 413.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6619901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).