3-[(15S,19S)-1,8-dimethyl-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

C27H21NO4 — CID 1275043

IUPAC3-[(15S,19S)-1,8-dimethyl-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(C)(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C27H21NO4/c1-26-17-10-3-5-12-19(17)27(2,20-13-6-4-11-18(20)26)22-21(26)23(29)28(24(22)30)16-9-7-8-15(14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32)/t21-,22-,26?,27?/m1/s1
InChIKeyGRYNUPJCHQDLHL-AZZUFQGZSA-N
MW423.47 g/mol
LogP4.13
Rot. Bonds2

About 3-[(15S,19S)-1,8-dimethyl-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)-1,8-dimethyl-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 1275043) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[(15S,19S)-1,8-dimethyl-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)-1,8-dimethyl-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 CID1275043
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name3-[(15S,19S)-1,8-dimethyl-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(C)(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C27H21NO4/c1-26-17-10-3-5-12-19(17)27(2,20-13-6-4-11-18(20)26)22-21(26)23(29)28(24(22)30)16-9-7-8-15(14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32)/t21-,22-,26?,27?/m1/s1
InChIKeyGRYNUPJCHQDLHL-AZZUFQGZSA-N
XLogP4.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(15S,19S)-1,8-dimethyl-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

17-(3-acetylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2871716
3-(1,8-dimethyl-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 5046258
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
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
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
(15R,19R)-17-(3,4-dimethylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336838
3-[(15S,19R)-15-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 1102830
3-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 18389497
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
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
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
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503

Frequently Asked Questions

What is the IUPAC name of 3-[(15S,19S)-1,8-dimethyl-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)-1,8-dimethyl-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 1275043) is 3-[(15S,19S)-1,8-dimethyl-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)-1,8-dimethyl-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)-1,8-dimethyl-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(C)(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12.
What is the InChIKey of 3-[(15S,19S)-1,8-dimethyl-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 GRYNUPJCHQDLHL-AZZUFQGZSA-N. The full InChI is InChI=1S/C27H21NO4/c1-26-17-10-3-5-12-19(17)27(2,20-13-6-4-11-18(20)26)22-21(26)23(29)28(24(22)30)16-9-7-8-15(14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32)/t21-,22-,26?,27?/m1/s1.
What are the key properties of 3-[(15S,19S)-1,8-dimethyl-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)-1,8-dimethyl-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 423.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15S,19S)-1,8-dimethyl-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 1275043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).