2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone

C25H20ClNO6 — CID 137092441

IUPAC2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)CC2CC3Cc4c(-c5ccncc5Cl)ccc(O)c4C(=O)C3C(=O)C2C1=O
InChIInChI=1S/C25H20ClNO6/c1-10(28)19-18(30)8-12-6-11-7-15-13(14-4-5-27-9-16(14)26)2-3-17(29)22(15)25(33)20(11)24(32)21(12)23(19)31/h2-5,9,11-12,19-21,29H,6-8H2,1H3
InChIKeyKOWFMOSXVHSZMU-UHFFFAOYSA-N
MW465.89 g/mol
LogP3.03
Rot. Bonds2

About 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone

2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone (PubChem CID 137092441) has the molecular formula C25H20ClNO6 and a molecular weight of 465.89 g/mol. Its IUPAC name is 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone
PubChem CID137092441
Molecular FormulaC25H20ClNO6
Molecular Weight465.89 g/mol
Exact Mass465.10
IUPAC Name2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)CC2CC3Cc4c(-c5ccncc5Cl)ccc(O)c4C(=O)C3C(=O)C2C1=O
InChIInChI=1S/C25H20ClNO6/c1-10(28)19-18(30)8-12-6-11-7-15-13(14-4-5-27-9-16(14)26)2-3-17(29)22(15)25(33)20(11)24(32)21(12)23(19)31/h2-5,9,11-12,19-21,29H,6-8H2,1H3
InChIKeyKOWFMOSXVHSZMU-UHFFFAOYSA-N
XLogP3.03
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone?
The IUPAC name of 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone (CID 137092441) is 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone.
What is the SMILES notation for 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone?
The canonical SMILES for 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)CC2CC3Cc4c(-c5ccncc5Cl)ccc(O)c4C(=O)C3C(=O)C2C1=O.
What is the InChIKey of 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone?
The InChIKey is KOWFMOSXVHSZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6/c1-10(28)19-18(30)8-12-6-11-7-15-13(14-4-5-27-9-16(14)26)2-3-17(29)22(15)25(33)20(11)24(32)21(12)23(19)31/h2-5,9,11-12,19-21,29H,6-8H2,1H3.
What are the key properties of 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone?
2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone has a molecular weight of 465.89 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone is sourced from PubChem (CID 137092441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).