(15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate

C26H18NO4- — CID 6968356

IUPAC(15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate
SMILESO=C1[C@@H]2C3c4ccccc4C(C(=O)[O-])(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H19NO4/c28-23-21-20-16-10-4-6-12-18(16)26(25(30)31,19-13-7-5-11-17(19)20)22(21)24(29)27(23)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2,(H,30,31)/p-1/t20?,21-,22-,26?/m1/s1
InChIKeyRREDHICTOYVTIE-OLJONYEBSA-M
MW408.43 g/mol
LogP1.98
Rot. Bonds3

About (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate

(15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate (PubChem CID 6968356) has the molecular formula C26H18NO4- and a molecular weight of 408.43 g/mol. Its IUPAC name is (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate.

Molecular Properties

Compound Name(15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate
PubChem CID6968356
Molecular FormulaC26H18NO4-
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC Name(15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate
SMILESO=C1[C@@H]2C3c4ccccc4C(C(=O)[O-])(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H19NO4/c28-23-21-20-16-10-4-6-12-18(16)26(25(30)31,19-13-7-5-11-17(19)20)22(21)24(29)27(23)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2,(H,30,31)/p-1/t20?,21-,22-,26?/m1/s1
InChIKeyRREDHICTOYVTIE-OLJONYEBSA-M
XLogP1.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate with MolForge

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Related Compounds

17-(2-Methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadeca-2,4,6,9,11,13-hexaenecarboxylic acid
CID 3125589
1-(Dimethoxymethyl)-17-(4-fluorobenzyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3104998
17-(2-Fluorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125596
1-(Heptoxymethyl)-17-heptyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155560208
17-Benzyl-1-methyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2836799
9-(Dimethoxymethyl)-13-(2-phenylethyl)-9,10-dihydro-12,14-dioxo-9,10-[3,4]pyrrolidinoanthracene
CID 2857263
17-(4-Methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872559
17-Benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (non-preferred name)
CID 2872928
17-(2-Ethylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2873007
17-Ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (non-preferred name)
CID 2873095
17-Benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2898196
16,18-Dioxo-17-phenyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125588

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
The IUPAC name of (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate (CID 6968356) is (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate.
What is the SMILES notation for (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
The canonical SMILES for (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate is O=C1[C@@H]2C3c4ccccc4C(C(=O)[O-])(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
The InChIKey is RREDHICTOYVTIE-OLJONYEBSA-M. The full InChI is InChI=1S/C26H19NO4/c28-23-21-20-16-10-4-6-12-18(16)26(25(30)31,19-13-7-5-11-17(19)20)22(21)24(29)27(23)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2,(H,30,31)/p-1/t20?,21-,22-,26?/m1/s1.
What are the key properties of (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
(15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylate is sourced from PubChem (CID 6968356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).