17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione

C29H31N3O3 — CID 57395428

IUPAC17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
SMILESO=C(CC1CCCCC1)N1CC2c3c(c4ccccc4n3Cc3ccccc3)CCN2C(=O)C1=O
InChIInChI=1S/C29H31N3O3/c33-26(17-20-9-3-1-4-10-20)32-19-25-27-23(15-16-30(25)28(34)29(32)35)22-13-7-8-14-24(22)31(27)18-21-11-5-2-6-12-21/h2,5-8,11-14,20,25H,1,3-4,9-10,15-19H2
InChIKeyCMDMDVJESQTDPY-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.45
Rot. Bonds4

About 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione

17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione (PubChem CID 57395428) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione.

Molecular Properties

Compound Name17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
PubChem CID57395428
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
SMILESO=C(CC1CCCCC1)N1CC2c3c(c4ccccc4n3Cc3ccccc3)CCN2C(=O)C1=O
InChIInChI=1S/C29H31N3O3/c33-26(17-20-9-3-1-4-10-20)32-19-25-27-23(15-16-30(25)28(34)29(32)35)22-13-7-8-14-24(22)31(27)18-21-11-5-2-6-12-21/h2,5-8,11-14,20,25H,1,3-4,9-10,15-19H2
InChIKeyCMDMDVJESQTDPY-UHFFFAOYSA-N
XLogP4.45
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione?
The IUPAC name of 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione (CID 57395428) is 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione.
What is the SMILES notation for 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione?
The canonical SMILES for 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione is O=C(CC1CCCCC1)N1CC2c3c(c4ccccc4n3Cc3ccccc3)CCN2C(=O)C1=O.
What is the InChIKey of 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione?
The InChIKey is CMDMDVJESQTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-26(17-20-9-3-1-4-10-20)32-19-25-27-23(15-16-30(25)28(34)29(32)35)22-13-7-8-14-24(22)31(27)18-21-11-5-2-6-12-21/h2,5-8,11-14,20,25H,1,3-4,9-10,15-19H2.
What are the key properties of 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione?
17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione has a molecular weight of 469.59 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione is sourced from PubChem (CID 57395428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).