2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C20H29NO4 — CID 42598639

IUPAC2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCCCCC2)=C(C)C1=O
InChIInChI=1S/C20H29NO4/c1-13-14(2)18(23)16(15(3)17(13)22)9-10-20(4,25)19(24)21-11-7-5-6-8-12-21/h25H,5-12H2,1-4H3
InChIKeyIBQDEFFOOZANGJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 42598639) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID42598639
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCCCCC2)=C(C)C1=O
InChIInChI=1S/C20H29NO4/c1-13-14(2)18(23)16(15(3)17(13)22)9-10-20(4,25)19(24)21-11-7-5-6-8-12-21/h25H,5-12H2,1-4H3
InChIKeyIBQDEFFOOZANGJ-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 42598639) is 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCCCCC2)=C(C)C1=O.
What is the InChIKey of 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IBQDEFFOOZANGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-14(2)18(23)16(15(3)17(13)22)9-10-20(4,25)19(24)21-11-7-5-6-8-12-21/h25H,5-12H2,1-4H3.
What are the key properties of 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 347.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 42598639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).