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

C28H29N3O3 — CID 57391998

IUPAC17-benzyl-4-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
SMILESO=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2CN1C(=O)C1CCCCC1
InChIInChI=1S/C28H29N3O3/c32-26(20-11-5-2-6-12-20)31-18-24-25-22(15-16-29(24)27(33)28(31)34)21-13-7-8-14-23(21)30(25)17-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,20,24H,2,5-6,11-12,15-18H2
InChIKeySVYYXGYWYRNXQL-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.06
Rot. Bonds3

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

17-benzyl-4-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione (PubChem CID 57391998) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 17-benzyl-4-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
PubChem CID57391998
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name17-benzyl-4-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
SMILESO=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2CN1C(=O)C1CCCCC1
InChIInChI=1S/C28H29N3O3/c32-26(20-11-5-2-6-12-20)31-18-24-25-22(15-16-29(24)27(33)28(31)34)21-13-7-8-14-23(21)30(25)17-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,20,24H,2,5-6,11-12,15-18H2
InChIKeySVYYXGYWYRNXQL-UHFFFAOYSA-N
XLogP4.06
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.06
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-benzyl-4-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione (CID 57391998) is 17-benzyl-4-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione is O=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2CN1C(=O)C1CCCCC1.
What is the InChIKey of 17-benzyl-4-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione?
The InChIKey is SVYYXGYWYRNXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-26(20-11-5-2-6-12-20)31-18-24-25-22(15-16-29(24)27(33)28(31)34)21-13-7-8-14-23(21)30(25)17-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,20,24H,2,5-6,11-12,15-18H2.
What are the key properties of 17-benzyl-4-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione?
17-benzyl-4-(cyclohexanecarbonyl)-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 455.56 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-4-(cyclohexanecarbonyl)-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 57391998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).