3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

C24H21Cl2NO3 — CID 74343750

IUPAC3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESO=C1C2C3c4cccc(Cl)c4C(O)(c4c(Cl)cccc43)C2C(=O)N1C1CCCCC1
InChIInChI=1S/C24H21Cl2NO3/c25-15-10-4-8-13-17-14-9-5-11-16(26)20(14)24(30,19(13)15)21-18(17)22(28)27(23(21)29)12-6-2-1-3-7-12/h4-5,8-12,17-18,21,30H,1-3,6-7H2
InChIKeyYLIBCJWYFDNKQL-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.62
Rot. Bonds1

About 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (PubChem CID 74343750) has the molecular formula C24H21Cl2NO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
PubChem CID74343750
Molecular FormulaC24H21Cl2NO3
Molecular Weight442.34 g/mol
Exact Mass441.09
IUPAC Name3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESO=C1C2C3c4cccc(Cl)c4C(O)(c4c(Cl)cccc43)C2C(=O)N1C1CCCCC1
InChIInChI=1S/C24H21Cl2NO3/c25-15-10-4-8-13-17-14-9-5-11-16(26)20(14)24(30,19(13)15)21-18(17)22(28)27(23(21)29)12-6-2-1-3-7-12/h4-5,8-12,17-18,21,30H,1-3,6-7H2
InChIKeyYLIBCJWYFDNKQL-UHFFFAOYSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The IUPAC name of 3,13-dichloro-17-cyclohexyl-1-hydroxy-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 74343750) is 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.
What is the SMILES notation for 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The canonical SMILES for 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is O=C1C2C3c4cccc(Cl)c4C(O)(c4c(Cl)cccc43)C2C(=O)N1C1CCCCC1.
What is the InChIKey of 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The InChIKey is YLIBCJWYFDNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO3/c25-15-10-4-8-13-17-14-9-5-11-16(26)20(14)24(30,19(13)15)21-18(17)22(28)27(23(21)29)12-6-2-1-3-7-12/h4-5,8-12,17-18,21,30H,1-3,6-7H2.
What are the key properties of 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione has a molecular weight of 442.34 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dichloro-17-cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is sourced from PubChem (CID 74343750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).