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

C24H16N2O5 — CID 102202999

IUPAC(15S,19S)-1-hydroxy-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@H]2C3c4ccccc4C(O)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O5/c27-22-20-19-15-5-1-3-7-17(15)24(29,18-8-4-2-6-16(18)19)21(20)23(28)25(22)13-9-11-14(12-10-13)26(30)31/h1-12,19-21,29H/t19?,20-,21+,24?/m0/s1
InChIKeyYZLXZLILQLRMKK-CAZKKTPXSA-N
MW412.40 g/mol
LogP3.10
Rot. Bonds2

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

(15S,19S)-1-hydroxy-17-(4-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 102202999) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is (15S,19S)-1-hydroxy-17-(4-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(15S,19S)-1-hydroxy-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102202999
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name(15S,19S)-1-hydroxy-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@H]2C3c4ccccc4C(O)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O5/c27-22-20-19-15-5-1-3-7-17(15)24(29,18-8-4-2-6-16(18)19)21(20)23(28)25(22)13-9-11-14(12-10-13)26(30)31/h1-12,19-21,29H/t19?,20-,21+,24?/m0/s1
InChIKeyYZLXZLILQLRMKK-CAZKKTPXSA-N
XLogP3.10
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-methyl-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7385575
N-[(Z)-[(15R,19S)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide
CID 126039537
4-[(15S,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 40919546
2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
CID 126038746
(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,19R)-1-[(Z)-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126037491
(15R,19R)-17-(4-acetylphenyl)-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 1326663
N-[(Z)-[(15S,19S)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide
CID 126186669
N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-phenylpropanamide
CID 124558925
N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 124558754
N-[(Z)-[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 124558756

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1-hydroxy-17-(4-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 (15S,19S)-1-hydroxy-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102202999) is (15S,19S)-1-hydroxy-17-(4-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 (15S,19S)-1-hydroxy-17-(4-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 (15S,19S)-1-hydroxy-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@H]2C3c4ccccc4C(O)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (15S,19S)-1-hydroxy-17-(4-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 YZLXZLILQLRMKK-CAZKKTPXSA-N. The full InChI is InChI=1S/C24H16N2O5/c27-22-20-19-15-5-1-3-7-17(15)24(29,18-8-4-2-6-16(18)19)21(20)23(28)25(22)13-9-11-14(12-10-13)26(30)31/h1-12,19-21,29H/t19?,20-,21+,24?/m0/s1.
What are the key properties of (15S,19S)-1-hydroxy-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-1-hydroxy-17-(4-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 412.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-1-hydroxy-17-(4-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 102202999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).