1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C29H29N3O2 — CID 59821336

IUPAC1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)CCCC12c3ccccc3C(c3ccccc31)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C29H29N3O2/c1-28(2,3)18-11-19-29-23-16-9-7-14-21(23)25(22-15-8-10-17-24(22)29)31-26(33)30(27(34)32(29)31)20-12-5-4-6-13-20/h4-10,12-17,25H,11,18-19H2,1-3H3
InChIKeyLDOPSUJMDFOPBP-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.07
Rot. Bonds4

About 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 59821336) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID59821336
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)CCCC12c3ccccc3C(c3ccccc31)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C29H29N3O2/c1-28(2,3)18-11-19-29-23-16-9-7-14-21(23)25(22-15-8-10-17-24(22)29)31-26(33)30(27(34)32(29)31)20-12-5-4-6-13-20/h4-10,12-17,25H,11,18-19H2,1-3H3
InChIKeyLDOPSUJMDFOPBP-UHFFFAOYSA-N
XLogP5.07
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 59821336) is 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(C)(C)CCCC12c3ccccc3C(c3ccccc31)n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is LDOPSUJMDFOPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-28(2,3)18-11-19-29-23-16-9-7-14-21(23)25(22-15-8-10-17-24(22)29)31-26(33)30(27(34)32(29)31)20-12-5-4-6-13-20/h4-10,12-17,25H,11,18-19H2,1-3H3.
What are the key properties of 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 451.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 59821336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).