2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C30H30N2O4 — CID 159653064

IUPAC2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(Cc2ccc(Cc3c(C)c(O)c(Cc4cccnc4)c(C)c3O)nc2)=C(C)C1=O
InChIInChI=1S/C30H30N2O4/c1-16-17(2)28(34)24(18(3)27(16)33)12-22-8-9-23(32-15-22)13-26-20(5)29(35)25(19(4)30(26)36)11-21-7-6-10-31-14-21/h6-10,14-15,35-36H,11-13H2,1-5H3
InChIKeyMRUZGFJIJGMXIO-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.03
Rot. Bonds6

About 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 159653064) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID159653064
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(Cc2ccc(Cc3c(C)c(O)c(Cc4cccnc4)c(C)c3O)nc2)=C(C)C1=O
InChIInChI=1S/C30H30N2O4/c1-16-17(2)28(34)24(18(3)27(16)33)12-22-8-9-23(32-15-22)13-26-20(5)29(35)25(19(4)30(26)36)11-21-7-6-10-31-14-21/h6-10,14-15,35-36H,11-13H2,1-5H3
InChIKeyMRUZGFJIJGMXIO-UHFFFAOYSA-N
XLogP5.03
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid
CID 14894867
2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride
CID 45264757
2-methyl-4-(pyridin-3-ylmethyl)phenol
CID 13365794
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
5-ethyl-4-hydroxy-2-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 55215281
[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]methanamine
CID 62551037
3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377
3-(pyridin-3-ylmethyl)-1H-pyridazin-6-one
CID 106521313
3-amino-5-methoxy-2-(pyridin-3-ylmethyl)inden-1-one
CID 10563688
1-(6-methyl-3-pyridinyl)-2-pyridin-3-ylethanol
CID 63155414
3-hydroxy-2-(1-hydroxy-2-pyridin-3-ylethyl)-1-methylpyridin-4-one
CID 54024635

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 159653064) is 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(Cc2ccc(Cc3c(C)c(O)c(Cc4cccnc4)c(C)c3O)nc2)=C(C)C1=O.
What is the InChIKey of 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MRUZGFJIJGMXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-16-17(2)28(34)24(18(3)27(16)33)12-22-8-9-23(32-15-22)13-26-20(5)29(35)25(19(4)30(26)36)11-21-7-6-10-31-14-21/h6-10,14-15,35-36H,11-13H2,1-5H3.
What are the key properties of 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 482.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 159653064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).