3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid

C27H19NO5 — CID 1037249

IUPAC3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C27H19NO5/c1-14(29)27-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)27)22-23(27)25(31)28(24(22)30)16-8-6-7-15(13-16)26(32)33/h2-13,21-23H,1H3,(H,32,33)/t21?,22-,23+,27?/m0/s1
InChIKeyMRQCQNCTUKDNRE-XDJZYPBNSA-N
MW437.45 g/mol
LogP3.52
Rot. Bonds3

About 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid

3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid (PubChem CID 1037249) has the molecular formula C27H19NO5 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid.

Molecular Properties

Compound Name3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
PubChem CID1037249
Molecular FormulaC27H19NO5
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Name3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C27H19NO5/c1-14(29)27-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)27)22-23(27)25(31)28(24(22)30)16-8-6-7-15(13-16)26(32)33/h2-13,21-23H,1H3,(H,32,33)/t21?,22-,23+,27?/m0/s1
InChIKeyMRQCQNCTUKDNRE-XDJZYPBNSA-N
XLogP3.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid with MolForge

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Related Compounds

3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1325564
ethyl 3-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1239068
1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2912424
1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2899818
(15S,19R)-1-acetyl-17-(4-acetylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336949
3-[(15R,19R)-1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1299676
(19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841652
16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125588
(15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1008502
(15S,19S)-1-acetyl-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1380488
(15S,19S)-1-acetyl-17-(4-methyl-3-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1349972
4-[(15R,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile
CID 1276042

Frequently Asked Questions

What is the IUPAC name of 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?
The IUPAC name of 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid (CID 1037249) is 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid.
What is the SMILES notation for 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?
The canonical SMILES for 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid is CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12.
What is the InChIKey of 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?
The InChIKey is MRQCQNCTUKDNRE-XDJZYPBNSA-N. The full InChI is InChI=1S/C27H19NO5/c1-14(29)27-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)27)22-23(27)25(31)28(24(22)30)16-8-6-7-15(13-16)26(32)33/h2-13,21-23H,1H3,(H,32,33)/t21?,22-,23+,27?/m0/s1.
What are the key properties of 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?
3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid has a molecular weight of 437.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid is sourced from PubChem (CID 1037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).