[4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate

C27H18N2O7 — CID 126187605

IUPAC[4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C27H18N2O7/c1-14(31)36-21-11-10-15(12-20(21)29(34)35)28-25(32)23-22-16-6-2-4-8-18(16)27(13-30,24(23)26(28)33)19-9-5-3-7-17(19)22/h2-13,22-24H,1H3/t22?,23-,24-,27?/m1/s1
InChIKeyBCHDYARFDCIZRH-PGAZUGQPSA-N
MW482.45 g/mol
LogP3.27
Rot. Bonds4

About [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate

[4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate (PubChem CID 126187605) has the molecular formula C27H18N2O7 and a molecular weight of 482.45 g/mol. Its IUPAC name is [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
PubChem CID126187605
Molecular FormulaC27H18N2O7
Molecular Weight482.45 g/mol
Exact Mass482.11
IUPAC Name[4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C27H18N2O7/c1-14(31)36-21-11-10-15(12-20(21)29(34)35)28-25(32)23-22-16-6-2-4-8-18(16)27(13-30,24(23)26(28)33)19-9-5-3-7-17(19)22/h2-13,22-24H,1H3/t22?,23-,24-,27?/m1/s1
InChIKeyBCHDYARFDCIZRH-PGAZUGQPSA-N
XLogP3.27
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate with MolForge

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Related Compounds

[4-[(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]-2-nitrophenyl] acetate
CID 126052124
17-(4-methyl-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-carbaldehyde
CID 3125580
[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
CID 1293611
[4-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
CID 126059805
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-carbaldehyde
CID 5178376
(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
[4-[(3aS,4R,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
CID 126048856
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
(15S,19R)-17-(3,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 1286917
3-[(15S,19R)-1-formyl-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 11892257
methyl 3-[(15S,19R)-1-formyl-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 1001475

Frequently Asked Questions

What is the IUPAC name of [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate (CID 126187605) is [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate?
The InChIKey is BCHDYARFDCIZRH-PGAZUGQPSA-N. The full InChI is InChI=1S/C27H18N2O7/c1-14(31)36-21-11-10-15(12-20(21)29(34)35)28-25(32)23-22-16-6-2-4-8-18(16)27(13-30,24(23)26(28)33)19-9-5-3-7-17(19)22/h2-13,22-24H,1H3/t22?,23-,24-,27?/m1/s1.
What are the key properties of [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate?
[4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate has a molecular weight of 482.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate is sourced from PubChem (CID 126187605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).