(17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate

C29H25NO4 — CID 167346292

IUPAC(17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate
SMILESCC(=O)OCC12c3ccccc3C(c3ccccc31)C1(C)C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C29H25NO4/c1-18(31)34-17-29-22-14-8-6-12-20(22)24(21-13-7-9-15-23(21)29)28(2)25(29)26(32)30(27(28)33)16-19-10-4-3-5-11-19/h3-15,24-25H,16-17H2,1-2H3
InChIKeyFVIYGTLHONYTRH-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.19
Rot. Bonds4

About (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate

(17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate (PubChem CID 167346292) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate.

Molecular Properties

Compound Name(17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate
PubChem CID167346292
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name(17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate
SMILESCC(=O)OCC12c3ccccc3C(c3ccccc31)C1(C)C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C29H25NO4/c1-18(31)34-17-29-22-14-8-6-12-20(22)24(21-13-7-9-15-23(21)29)28(2)25(29)26(32)30(27(28)33)16-19-10-4-3-5-11-19/h3-15,24-25H,16-17H2,1-2H3
InChIKeyFVIYGTLHONYTRH-UHFFFAOYSA-N
XLogP4.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate?
The IUPAC name of (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate (CID 167346292) is (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate.
What is the SMILES notation for (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate?
The canonical SMILES for (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate is CC(=O)OCC12c3ccccc3C(c3ccccc31)C1(C)C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate?
The InChIKey is FVIYGTLHONYTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-18(31)34-17-29-22-14-8-6-12-20(22)24(21-13-7-9-15-23(21)29)28(2)25(29)26(32)30(27(28)33)16-19-10-4-3-5-11-19/h3-15,24-25H,16-17H2,1-2H3.
What are the key properties of (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate?
(17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate has a molecular weight of 451.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate is sourced from PubChem (CID 167346292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).