2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C27H31N3O2 — CID 4834697

IUPAC2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCCCCCN1CC(=O)N2CC(c3ccc(C)cc3)c3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C27H31N3O2/c1-4-5-8-15-29-17-23(31)30-16-21(19-13-11-18(2)12-14-19)24-20-9-6-7-10-22(20)28-25(24)27(30,3)26(29)32/h6-7,9-14,21,28H,4-5,8,15-17H2,1-3H3
InChIKeyIVETUHWCHAECJQ-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.70
Rot. Bonds5

About 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 4834697) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID4834697
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCCCCCN1CC(=O)N2CC(c3ccc(C)cc3)c3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C27H31N3O2/c1-4-5-8-15-29-17-23(31)30-16-21(19-13-11-18(2)12-14-19)24-20-9-6-7-10-22(20)28-25(24)27(30,3)26(29)32/h6-7,9-14,21,28H,4-5,8,15-17H2,1-3H3
InChIKeyIVETUHWCHAECJQ-UHFFFAOYSA-N
XLogP4.70
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,9R)-2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573551
(2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371896
(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573032
(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824022
(2S,9R)-9-(4-ethylphenyl)-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824347
(2S,9R)-4-butyl-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573486
(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573909
9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836786
9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836174
(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573685
(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824292
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-propan-2-yloxypropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The IUPAC name of 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4834697) is 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.
What is the SMILES notation for 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The canonical SMILES for 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCCCN1CC(=O)N2CC(c3ccc(C)cc3)c3c([nH]c4ccccc34)C2(C)C1=O.
What is the InChIKey of 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is IVETUHWCHAECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-4-5-8-15-29-17-23(31)30-16-21(19-13-11-18(2)12-14-19)24-20-9-6-7-10-22(20)28-25(24)27(30,3)26(29)32/h6-7,9-14,21,28H,4-5,8,15-17H2,1-3H3.
What are the key properties of 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 429.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 4834697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).