4-[(15R,19S)-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

C26H19NO4 — CID 7039997

IUPAC4-[(15R,19S)-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
SMILESCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H19NO4/c1-26-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)26)21-22(26)24(29)27(23(21)28)15-12-10-14(11-13-15)25(30)31/h2-13,20-22H,1H3,(H,30,31)/t20?,21-,22-,26?/m0/s1
InChIKeyKKZUJSRWGQBCMI-UBFBPUDLSA-N
MW409.44 g/mol
LogP3.96
Rot. Bonds2

About 4-[(15R,19S)-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

4-[(15R,19S)-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 (PubChem CID 7039997) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[(15R,19S)-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.

Molecular Properties

Compound Name4-[(15R,19S)-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
PubChem CID7039997
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name4-[(15R,19S)-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
SMILESCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H19NO4/c1-26-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)26)21-22(26)24(29)27(23(21)28)15-12-10-14(11-13-15)25(30)31/h2-13,20-22H,1H3,(H,30,31)/t20?,21-,22-,26?/m0/s1
InChIKeyKKZUJSRWGQBCMI-UBFBPUDLSA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(15R,19S)-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 with MolForge

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Related Compounds

(15S,19R)-17-(4-acetylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40511414
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
methyl 4-(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)benzoate
CID 2920082
4-[(15S,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 40919546
N-hydroxy-4-(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)benzeneamine oxide
CID 163168750
(15S,19S)-1-methyl-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7385575
(15R,19S)-1-methyl-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2177157
(15S,19S)-17-(4-butoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6999663
methyl 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]benzoate
CID 27525908
(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
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
[3-[(15S,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]phenyl] acetate
CID 1362489

Frequently Asked Questions

What is the IUPAC name of 4-[(15R,19S)-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?
The IUPAC name of 4-[(15R,19S)-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 7039997) is 4-[(15R,19S)-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.
What is the SMILES notation for 4-[(15R,19S)-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?
The canonical SMILES for 4-[(15R,19S)-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 is CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12.
What is the InChIKey of 4-[(15R,19S)-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?
The InChIKey is KKZUJSRWGQBCMI-UBFBPUDLSA-N. The full InChI is InChI=1S/C26H19NO4/c1-26-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)26)21-22(26)24(29)27(23(21)28)15-12-10-14(11-13-15)25(30)31/h2-13,20-22H,1H3,(H,30,31)/t20?,21-,22-,26?/m0/s1.
What are the key properties of 4-[(15R,19S)-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?
4-[(15R,19S)-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 has a molecular weight of 409.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15R,19S)-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 is sourced from PubChem (CID 7039997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).