3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane

C29H35N3O4 — CID 158499107

IUPAC3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane
SMILESC.CC1=C(O)C(Cc2ccc(N3CCC(O)C3)cc2)=C/C(=N/c2ccc(N3CCC(O)C3)cc2)C1=O
InChIInChI=1S/C28H31N3O4.CH4/c1-18-27(34)20(14-19-2-6-22(7-3-19)30-12-10-24(32)16-30)15-26(28(18)35)29-21-4-8-23(9-5-21)31-13-11-25(33)17-31;/h2-9,15,24-25,32-34H,10-14,16-17H2,1H3;1H4/b29-26-;
InChIKeyFKWOHIONZJFRPK-DJUUNRNFSA-N
MW489.62 g/mol
LogP4.12
Rot. Bonds5

About 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane

3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane (PubChem CID 158499107) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane.

Molecular Properties

Compound Name3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane
PubChem CID158499107
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane
SMILESC.CC1=C(O)C(Cc2ccc(N3CCC(O)C3)cc2)=C/C(=N/c2ccc(N3CCC(O)C3)cc2)C1=O
InChIInChI=1S/C28H31N3O4.CH4/c1-18-27(34)20(14-19-2-6-22(7-3-19)30-12-10-24(32)16-30)15-26(28(18)35)29-21-4-8-23(9-5-21)31-13-11-25(33)17-31;/h2-9,15,24-25,32-34H,10-14,16-17H2,1H3;1H4/b29-26-;
InChIKeyFKWOHIONZJFRPK-DJUUNRNFSA-N
XLogP4.12
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane?
The IUPAC name of 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane (CID 158499107) is 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane.
What is the SMILES notation for 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane?
The canonical SMILES for 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane is C.CC1=C(O)C(Cc2ccc(N3CCC(O)C3)cc2)=C/C(=N/c2ccc(N3CCC(O)C3)cc2)C1=O.
What is the InChIKey of 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane?
The InChIKey is FKWOHIONZJFRPK-DJUUNRNFSA-N. The full InChI is InChI=1S/C28H31N3O4.CH4/c1-18-27(34)20(14-19-2-6-22(7-3-19)30-12-10-24(32)16-30)15-26(28(18)35)29-21-4-8-23(9-5-21)31-13-11-25(33)17-31;/h2-9,15,24-25,32-34H,10-14,16-17H2,1H3;1H4/b29-26-;.
What are the key properties of 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane?
3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane has a molecular weight of 489.62 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane is sourced from PubChem (CID 158499107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).