(15R,19S)-17-(4-phenylquinolin-8-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C33H22N2O2 — CID 27913419

IUPAC(15R,19S)-17-(4-phenylquinolin-8-yl)-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]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc2c(-c3ccccc3)ccnc12
InChIInChI=1S/C33H22N2O2/c36-32-29-27-21-11-4-5-12-22(21)28(24-14-7-6-13-23(24)27)30(29)33(37)35(32)26-16-8-15-25-20(17-18-34-31(25)26)19-9-2-1-3-10-19/h1-18,27-30H/t27?,28?,29-,30+
InChIKeyLDFAPPOTGLLGMW-QYVRTBTHSA-N
MW478.55 g/mol
LogP6.30
Rot. Bonds2

About (15R,19S)-17-(4-phenylquinolin-8-yl)-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-(4-phenylquinolin-8-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 27913419) has the molecular formula C33H22N2O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (15R,19S)-17-(4-phenylquinolin-8-yl)-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-(4-phenylquinolin-8-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID27913419
Molecular FormulaC33H22N2O2
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Name(15R,19S)-17-(4-phenylquinolin-8-yl)-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]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc2c(-c3ccccc3)ccnc12
InChIInChI=1S/C33H22N2O2/c36-32-29-27-21-11-4-5-12-22(21)28(24-14-7-6-13-23(24)27)30(29)33(37)35(32)26-16-8-15-25-20(17-18-34-31(25)26)19-9-2-1-3-10-19/h1-18,27-30H/t27?,28?,29-,30+
InChIKeyLDFAPPOTGLLGMW-QYVRTBTHSA-N
XLogP6.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19S)-17-(4-phenylquinolin-8-yl)-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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Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(4-phenylquinolin-8-yl)-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-(4-phenylquinolin-8-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 27913419) is (15R,19S)-17-(4-phenylquinolin-8-yl)-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-(4-phenylquinolin-8-yl)-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-(4-phenylquinolin-8-yl)-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]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc2c(-c3ccccc3)ccnc12.
What is the InChIKey of (15R,19S)-17-(4-phenylquinolin-8-yl)-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 LDFAPPOTGLLGMW-QYVRTBTHSA-N. The full InChI is InChI=1S/C33H22N2O2/c36-32-29-27-21-11-4-5-12-22(21)28(24-14-7-6-13-23(24)27)30(29)33(37)35(32)26-16-8-15-25-20(17-18-34-31(25)26)19-9-2-1-3-10-19/h1-18,27-30H/t27?,28?,29-,30+.
What are the key properties of (15R,19S)-17-(4-phenylquinolin-8-yl)-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-(4-phenylquinolin-8-yl)-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 478.55 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-(4-phenylquinolin-8-yl)-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 27913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).