(2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate

C29H23NO5 — CID 1314639

IUPAC(2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate
SMILESCC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C29H23NO5/c1-16(31)17-8-6-7-13-22(17)35-23(32)14-15-30-28(33)26-24-18-9-2-3-10-19(18)25(27(26)29(30)34)21-12-5-4-11-20(21)24/h2-13,24-27H,14-15H2,1H3/t24?,25?,26-,27-/m0/s1
InChIKeyYGCOJPINOCDFMD-NBAFEDJBSA-N
MW465.51 g/mol
LogP4.08
Rot. Bonds5

About (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate

(2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate (PubChem CID 1314639) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate
PubChem CID1314639
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name(2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate
SMILESCC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C29H23NO5/c1-16(31)17-8-6-7-13-22(17)35-23(32)14-15-30-28(33)26-24-18-9-2-3-10-19(18)25(27(26)29(30)34)21-12-5-4-11-20(21)24/h2-13,24-27H,14-15H2,1H3/t24?,25?,26-,27-/m0/s1
InChIKeyYGCOJPINOCDFMD-NBAFEDJBSA-N
XLogP4.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
The IUPAC name of (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate (CID 1314639) is (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate.
What is the SMILES notation for (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
The canonical SMILES for (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate is CC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
The InChIKey is YGCOJPINOCDFMD-NBAFEDJBSA-N. The full InChI is InChI=1S/C29H23NO5/c1-16(31)17-8-6-7-13-22(17)35-23(32)14-15-30-28(33)26-24-18-9-2-3-10-19(18)25(27(26)29(30)34)21-12-5-4-11-20(21)24/h2-13,24-27H,14-15H2,1H3/t24?,25?,26-,27-/m0/s1.
What are the key properties of (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
(2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate has a molecular weight of 465.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate is sourced from PubChem (CID 1314639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).