(15R,19S)-17-(3-hydroxypropyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C21H18N2O5 — CID 2296057

IUPAC(15R,19S)-17-(3-hydroxypropyl)-1-nitro-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]2[C@@H](C(=O)N1CCCO)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C21H18N2O5/c24-11-5-10-22-19(25)17-16-12-6-1-3-8-14(12)21(23(27)28,18(17)20(22)26)15-9-4-2-7-13(15)16/h1-4,6-9,16-18,24H,5,10-11H2/t16?,17-,18-,21?/m0/s1
InChIKeyZHJYGSGYWDBZTB-KQNFGGRRSA-N
MW378.38 g/mol
LogP1.65
Rot. Bonds4

About (15R,19S)-17-(3-hydroxypropyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(3-hydroxypropyl)-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 2296057) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (15R,19S)-17-(3-hydroxypropyl)-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(15R,19S)-17-(3-hydroxypropyl)-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 CID2296057
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(15R,19S)-17-(3-hydroxypropyl)-1-nitro-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]2[C@@H](C(=O)N1CCCO)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C21H18N2O5/c24-11-5-10-22-19(25)17-16-12-6-1-3-8-14(12)21(23(27)28,18(17)20(22)26)15-9-4-2-7-13(15)16/h1-4,6-9,16-18,24H,5,10-11H2/t16?,17-,18-,21?/m0/s1
InChIKeyZHJYGSGYWDBZTB-KQNFGGRRSA-N
XLogP1.65
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.65
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'}

Analyze (15R,19S)-17-(3-hydroxypropyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

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
(15S,19R)-17-(2-hydroxyethyl)-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 802634
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
(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
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-(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
(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102014572
(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
3-[(15R,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 1299676
(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
ethyl 4-(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)benzoate
CID 2940203
(15R,19S)-17-(3-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 1327558

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(3-hydroxypropyl)-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 (15R,19S)-17-(3-hydroxypropyl)-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 2296057) is (15R,19S)-17-(3-hydroxypropyl)-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 (15R,19S)-17-(3-hydroxypropyl)-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 (15R,19S)-17-(3-hydroxypropyl)-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 O=C1[C@@H]2[C@@H](C(=O)N1CCCO)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21.
What is the InChIKey of (15R,19S)-17-(3-hydroxypropyl)-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 ZHJYGSGYWDBZTB-KQNFGGRRSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-11-5-10-22-19(25)17-16-12-6-1-3-8-14(12)21(23(27)28,18(17)20(22)26)15-9-4-2-7-13(15)16/h1-4,6-9,16-18,24H,5,10-11H2/t16?,17-,18-,21?/m0/s1.
What are the key properties of (15R,19S)-17-(3-hydroxypropyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-17-(3-hydroxypropyl)-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 378.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-(3-hydroxypropyl)-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 2296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).