1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone

C41H39N3O4 — CID 102199290

IUPAC1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone
SMILESCCCCn1c2ccccc2c2cc(C(=O)C3C(c4ccc(C(C)=O)cc4)CC(O)(c4ccccn4)CC3(O)c3ccccn3)ccc21
InChIInChI=1S/C41H39N3O4/c1-3-4-23-44-34-12-6-5-11-31(34)32-24-30(19-20-35(32)44)39(46)38-33(29-17-15-28(16-18-29)27(2)45)25-40(47,36-13-7-9-21-42-36)26-41(38,48)37-14-8-10-22-43-37/h5-22,24,33,38,47-48H,3-4,23,25-26H2,1-2H3
InChIKeyZMUOZYNEUSHAPS-UHFFFAOYSA-N
MW637.78 g/mol
LogP7.74
Rot. Bonds9

About 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone

1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone (PubChem CID 102199290) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone
PubChem CID102199290
Molecular FormulaC41H39N3O4
Molecular Weight637.78 g/mol
Exact Mass637.29
IUPAC Name1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone
SMILESCCCCn1c2ccccc2c2cc(C(=O)C3C(c4ccc(C(C)=O)cc4)CC(O)(c4ccccn4)CC3(O)c3ccccn3)ccc21
InChIInChI=1S/C41H39N3O4/c1-3-4-23-44-34-12-6-5-11-31(34)32-24-30(19-20-35(32)44)39(46)38-33(29-17-15-28(16-18-29)27(2)45)25-40(47,36-13-7-9-21-42-36)26-41(38,48)37-14-8-10-22-43-37/h5-22,24,33,38,47-48H,3-4,23,25-26H2,1-2H3
InChIKeyZMUOZYNEUSHAPS-UHFFFAOYSA-N
XLogP7.74
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone (CID 102199290) is 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone is CCCCn1c2ccccc2c2cc(C(=O)C3C(c4ccc(C(C)=O)cc4)CC(O)(c4ccccn4)CC3(O)c3ccccn3)ccc21.
What is the InChIKey of 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone?
The InChIKey is ZMUOZYNEUSHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-3-4-23-44-34-12-6-5-11-31(34)32-24-30(19-20-35(32)44)39(46)38-33(29-17-15-28(16-18-29)27(2)45)25-40(47,36-13-7-9-21-42-36)26-41(38,48)37-14-8-10-22-43-37/h5-22,24,33,38,47-48H,3-4,23,25-26H2,1-2H3.
What are the key properties of 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone?
1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone has a molecular weight of 637.78 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(9-butylcarbazole-3-carbonyl)-3,5-dihydroxy-3,5-dipyridin-2-ylcyclohexyl]phenyl]ethanone is sourced from PubChem (CID 102199290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).