(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H17N3O6 — CID 26874593

IUPAC(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H17N3O6/c1-13-10-11-18(19(12-13)27(31)32)26-23(29)21-20-14-6-2-4-8-16(14)25(28(33)34,22(21)24(26)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3/t20?,21-,22+,25?/m0/s1
InChIKeyWURBJLBPLOISAE-ZKKFKWFVSA-N
MW455.43 g/mol
LogP3.69
Rot. Bonds3

About (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 26874593) has the molecular formula C25H17N3O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID26874593
Molecular FormulaC25H17N3O6
Molecular Weight455.43 g/mol
Exact Mass455.11
IUPAC Name(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H17N3O6/c1-13-10-11-18(19(12-13)27(31)32)26-23(29)21-20-14-6-2-4-8-16(14)25(28(33)34,22(21)24(26)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3/t20?,21-,22+,25?/m0/s1
InChIKeyWURBJLBPLOISAE-ZKKFKWFVSA-N
XLogP3.69
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3823254
(15S,19R)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874594
(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126373041
(15S,19R)-1-acetyl-17-(4-methyl-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40932725
(15R,19S)-17-(4-chloro-2-nitrophenyl)-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 40843937
(15R,19S)-17-(2-methoxy-4-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126374340
(15R,19R)-17-(3,4-dimethylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126378528
(15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126377538
17-methyl-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 134472171
2-[(15R,19S)-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 981531
(15R,19R)-17-(5-chloro-2-methoxyphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126376255
(15S,19R)-17-(3-bromophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126377884

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 26874593) is (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is WURBJLBPLOISAE-ZKKFKWFVSA-N. The full InChI is InChI=1S/C25H17N3O6/c1-13-10-11-18(19(12-13)27(31)32)26-23(29)21-20-14-6-2-4-8-16(14)25(28(33)34,22(21)24(26)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3/t20?,21-,22+,25?/m0/s1.
What are the key properties of (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 455.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 26874593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).