(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H20N2O5 — CID 1366912

IUPAC(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12
InChIInChI=1S/C27H20N2O5/c1-14-11-12-16(29(33)34)13-21(14)28-25(31)23-22-17-7-3-5-9-19(17)27(15(2)30,24(23)26(28)32)20-10-6-4-8-18(20)22/h3-13,22-24H,1-2H3/t22?,23-,24-,27?/m0/s1
InChIKeyABPBVTHPIVGJID-ZCOIRKDISA-N
MW452.47 g/mol
LogP4.04
Rot. Bonds3

About (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1366912) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1366912
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12
InChIInChI=1S/C27H20N2O5/c1-14-11-12-16(29(33)34)13-21(14)28-25(31)23-22-17-7-3-5-9-19(17)27(15(2)30,24(23)26(28)32)20-10-6-4-8-18(20)22/h3-13,22-24H,1-2H3/t22?,23-,24-,27?/m0/s1
InChIKeyABPBVTHPIVGJID-ZCOIRKDISA-N
XLogP4.04
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(15S,19S)-1-acetyl-17-(2-methoxy-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1037453
(15R,19S)-1-acetyl-17-(2-methoxy-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1037451
(15S,19S)-1-acetyl-17-(5-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1275062
(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
(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
17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3111645
(15R,19S)-1-acetyl-17-(2-ethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375172
(15S,19S)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138157
(15R,19R)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138153
(15R,19S)-17-(3-nitrophenyl)-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 1373222
(15S,19R)-17-(3-nitrophenyl)-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 1373219
(15R,19S)-17-(2-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 1114825

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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 (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1366912) is (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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 (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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 (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12.
What is the InChIKey of (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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 ABPBVTHPIVGJID-ZCOIRKDISA-N. The full InChI is InChI=1S/C27H20N2O5/c1-14-11-12-16(29(33)34)13-21(14)28-25(31)23-22-17-7-3-5-9-19(17)27(15(2)30,24(23)26(28)32)20-10-6-4-8-18(20)22/h3-13,22-24H,1-2H3/t22?,23-,24-,27?/m0/s1.
What are the key properties of (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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 452.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-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 1366912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).