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

C27H30N4O4 — CID 66921198

IUPAC3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(Nc2ccc(N3CCC(O)C3)cc2)=C/C(=N/c2ccc(N3CCC(O)C3)cc2)C1=O
InChIInChI=1S/C27H30N4O4/c1-17-26(34)24(28-18-2-6-20(7-3-18)30-12-10-22(32)15-30)14-25(27(17)35)29-19-4-8-21(9-5-19)31-13-11-23(33)16-31/h2-9,14,22-23,28,32-34H,10-13,15-16H2,1H3/b29-25-
InChIKeyORRZPBMCHONVKG-GNVQSUKOSA-N
MW474.56 g/mol
LogP3.31
Rot. Bonds5

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

3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 66921198) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one
PubChem CID66921198
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(Nc2ccc(N3CCC(O)C3)cc2)=C/C(=N/c2ccc(N3CCC(O)C3)cc2)C1=O
InChIInChI=1S/C27H30N4O4/c1-17-26(34)24(28-18-2-6-20(7-3-18)30-12-10-22(32)15-30)14-25(27(17)35)29-19-4-8-21(9-5-19)31-13-11-23(33)16-31/h2-9,14,22-23,28,32-34H,10-13,15-16H2,1H3/b29-25-
InChIKeyORRZPBMCHONVKG-GNVQSUKOSA-N
XLogP3.31
TPSA108.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 58150919
3-hydroxy-2-methyl-6-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]imino-4-[[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]methyl]cyclohexa-2,4-dien-1-one
CID 58150923
[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 175698987
1-phenylpyrrolidin-3-ol
CID 11171152
5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
(3S)-1-[4-(imidazo[1,2-a]pyrazin-8-ylamino)phenyl]pyrrolidin-3-ol
CID 141271458
4-[(3R)-3-hydroxypyrrolidin-1-yl]-N-propan-2-ylbenzenesulfonamide
CID 104892759
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854
(3S)-1-[4-(hydroxyamino)phenyl]piperidin-3-ol
CID 175262082

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one (CID 66921198) is 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one is CC1=C(O)C(Nc2ccc(N3CCC(O)C3)cc2)=C/C(=N/c2ccc(N3CCC(O)C3)cc2)C1=O.
What is the InChIKey of 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is ORRZPBMCHONVKG-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17-26(34)24(28-18-2-6-20(7-3-18)30-12-10-22(32)15-30)14-25(27(17)35)29-19-4-8-21(9-5-19)31-13-11-23(33)16-31/h2-9,14,22-23,28,32-34H,10-13,15-16H2,1H3/b29-25-.
What are the key properties of 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one?
3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 474.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 66921198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).