(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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

C27H20ClNO6 — CID 27003832

IUPAC(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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
SMILESCOc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)c(OC)cc1Cl
InChIInChI=1S/C27H20ClNO6/c1-34-19-12-18(20(35-2)11-17(19)28)29-24(30)22-21-13-7-3-5-9-15(13)27(26(32)33,23(22)25(29)31)16-10-6-4-8-14(16)21/h3-12,21-23H,1-2H3,(H,32,33)/t21?,22-,23-,27?/m0/s1
InChIKeyBGNRDUCNRANEOR-YKUCYRFJSA-N
MW489.91 g/mol
LogP3.99
Rot. Bonds4

About (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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

(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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 (PubChem CID 27003832) has the molecular formula C27H20ClNO6 and a molecular weight of 489.91 g/mol. Its IUPAC name is (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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.

Molecular Properties

Compound Name(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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
PubChem CID27003832
Molecular FormulaC27H20ClNO6
Molecular Weight489.91 g/mol
Exact Mass489.10
IUPAC Name(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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
SMILESCOc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)c(OC)cc1Cl
InChIInChI=1S/C27H20ClNO6/c1-34-19-12-18(20(35-2)11-17(19)28)29-24(30)22-21-13-7-3-5-9-15(13)27(26(32)33,23(22)25(29)31)16-10-6-4-8-14(16)21/h3-12,21-23H,1-2H3,(H,32,33)/t21?,22-,23-,27?/m0/s1
InChIKeyBGNRDUCNRANEOR-YKUCYRFJSA-N
XLogP3.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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 with MolForge

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Related Compounds

(15R,19R)-17-(4-chloro-2,5-dimethoxyphenyl)-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 27003834
17-(2,5-dimethoxyphenyl)-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 3255463
17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2909959
(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
(19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841652
16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125588
(15R,19R)-17-(4-chlorophenyl)-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 1373090
(15R,19R)-17-(3-chloro-4-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 1008502
(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,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2177199
(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

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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?
The IUPAC name of (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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 27003832) is (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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.
What is the SMILES notation for (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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?
The canonical SMILES for (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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 is COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)c(OC)cc1Cl.
What is the InChIKey of (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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?
The InChIKey is BGNRDUCNRANEOR-YKUCYRFJSA-N. The full InChI is InChI=1S/C27H20ClNO6/c1-34-19-12-18(20(35-2)11-17(19)28)29-24(30)22-21-13-7-3-5-9-15(13)27(26(32)33,23(22)25(29)31)16-10-6-4-8-14(16)21/h3-12,21-23H,1-2H3,(H,32,33)/t21?,22-,23-,27?/m0/s1.
What are the key properties of (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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?
(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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 has a molecular weight of 489.91 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-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 is sourced from PubChem (CID 27003832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).