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

C24H18N2O2 — CID 1102499

IUPAC(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESNc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1
InChIInChI=1S/C24H18N2O2/c25-13-6-5-7-14(12-13)26-23(27)21-19-15-8-1-2-9-16(15)20(22(21)24(26)28)18-11-4-3-10-17(18)19/h1-12,19-22H,25H2/t19?,20?,21-,22+
InChIKeyQRVFDKCVLVAUQQ-JQBYJRRVSA-N
MW366.42 g/mol
LogP3.67
Rot. Bonds1

About (15R,19S)-17-(3-aminophenyl)-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-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1102499) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (15R,19S)-17-(3-aminophenyl)-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-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1102499
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESNc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1
InChIInChI=1S/C24H18N2O2/c25-13-6-5-7-14(12-13)26-23(27)21-19-15-8-1-2-9-16(15)20(22(21)24(26)28)18-11-4-3-10-17(18)19/h1-12,19-22H,25H2/t19?,20?,21-,22+
InChIKeyQRVFDKCVLVAUQQ-JQBYJRRVSA-N
XLogP3.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19S)-17-(3-aminophenyl)-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

(15S,19S)-17-(4-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6989826
(15R,19S)-17-[4-[(15R,19R)-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]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
3-(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 3274083
[3-(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] acetate
CID 2888659
[3-[(15S,19S)-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] acetate
CID 1367697
methyl 3-[(15R,19R)-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 1217339
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 146369155
propan-2-yl 3-[(15R,19R)-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 126360182
(3,3-dimethyl-2-oxobutyl) 3-[(15R,19S)-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 27913246

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(3-aminophenyl)-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-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1102499) is (15R,19S)-17-(3-aminophenyl)-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-aminophenyl)-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-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Nc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1.
What is the InChIKey of (15R,19S)-17-(3-aminophenyl)-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 QRVFDKCVLVAUQQ-JQBYJRRVSA-N. The full InChI is InChI=1S/C24H18N2O2/c25-13-6-5-7-14(12-13)26-23(27)21-19-15-8-1-2-9-16(15)20(22(21)24(26)28)18-11-4-3-10-17(18)19/h1-12,19-22H,25H2/t19?,20?,21-,22+.
What are the key properties of (15R,19S)-17-(3-aminophenyl)-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-aminophenyl)-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 366.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-(3-aminophenyl)-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 1102499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).