(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

C25H17ClN2O5 — CID 126376255

IUPAC(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
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C25H17ClN2O5/c1-33-19-11-10-13(26)12-18(19)27-23(29)21-20-14-6-2-4-8-16(14)25(28(31)32,22(21)24(27)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3/t20?,21-,22+,25?/m1/s1
InChIKeyIVMHZWSANYVZOG-LQDNNDEMSA-N
MW460.87 g/mol
LogP4.13
Rot. Bonds3

About (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

(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 (PubChem CID 126376255) has the molecular formula C25H17ClN2O5 and a molecular weight of 460.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126376255
Molecular FormulaC25H17ClN2O5
Molecular Weight460.87 g/mol
Exact Mass460.08
IUPAC Name(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
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C25H17ClN2O5/c1-33-19-11-10-13(26)12-18(19)27-23(29)21-20-14-6-2-4-8-16(14)25(28(31)32,22(21)24(27)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3/t20?,21-,22+,25?/m1/s1
InChIKeyIVMHZWSANYVZOG-LQDNNDEMSA-N
XLogP4.13
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.13
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

(15R,19R)-1-chloro-17-(5-chloro-2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126059735
(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
(15S,19S)-17-(5-chloro-2-methoxyphenyl)-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 126190034
(15R,19R)-17-(5-chloro-2-methoxyphenyl)-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 126190043
(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
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,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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is IVMHZWSANYVZOG-LQDNNDEMSA-N. The full InChI is InChI=1S/C25H17ClN2O5/c1-33-19-11-10-13(26)12-18(19)27-23(29)21-20-14-6-2-4-8-16(14)25(28(31)32,22(21)24(27)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3/t20?,21-,22+,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.87 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126376255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).