(15R,19R)-17-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H19NO3 — CID 1344759

IUPAC(15R,19R)-17-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@]12C(=O)N(c3ccc(O)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C25H19NO3/c1-25-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)22(25)23(28)26(24(25)29)14-10-12-15(27)13-11-14/h2-13,20-22,27H,1H3/t20?,21?,22-,25+/m0/s1
InChIKeyMKCBAECHVRHBDP-BBLPBDBVSA-N
MW381.43 g/mol
LogP4.18
Rot. Bonds1

About (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1344759) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1344759
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name(15R,19R)-17-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@]12C(=O)N(c3ccc(O)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C25H19NO3/c1-25-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)22(25)23(28)26(24(25)29)14-10-12-15(27)13-11-14/h2-13,20-22,27H,1H3/t20?,21?,22-,25+/m0/s1
InChIKeyMKCBAECHVRHBDP-BBLPBDBVSA-N
XLogP4.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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

4-(15-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)benzoic acid
CID 3107458
(15R,19S)-17-(3-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1217385
4-[(15R,19S)-15-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]benzoate
CID 6967227
2-chloro-5-[(15R,19R)-15-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]benzoic acid
CID 1294312
(15R,19R)-15-methyl-17-[4-(piperidine-1-carbonyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1290315
N-benzyl-4-[(15R,19S)-15-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]benzamide
CID 2178887
N-benzyl-4-[(15S,19S)-15-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]benzamide
CID 2178888
3-[(15S,19R)-15-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]benzoic acid
CID 1102830
[4-[(15S,19R)-15-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]phenyl] 2-phenylacetate
CID 1344411
[4-[(15R,19R)-15-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]phenyl] furan-2-carboxylate
CID 1314286
[2-[(15R,19R)-15-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]phenyl] benzoate
CID 1343616
[2-[(15S,19R)-15-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]phenyl] furan-2-carboxylate
CID 1218223

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1344759) is (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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-(4-hydroxyphenyl)-15-methyl-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-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is C[C@]12C(=O)N(c3ccc(O)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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 MKCBAECHVRHBDP-BBLPBDBVSA-N. The full InChI is InChI=1S/C25H19NO3/c1-25-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)22(25)23(28)26(24(25)29)14-10-12-15(27)13-11-14/h2-13,20-22,27H,1H3/t20?,21?,22-,25+/m0/s1.
What are the key properties of (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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-(4-hydroxyphenyl)-15-methyl-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 381.43 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-(4-hydroxyphenyl)-15-methyl-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 1344759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).