6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

C27H29Cl2N3O6 — CID 3257149

IUPAC6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1cccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C27H29Cl2N3O6/c28-25-26(29)32(16-30-25)14-21-13-22(18-10-8-17(15-33)9-11-18)38-27(37-21)19-4-3-5-20(12-19)31-23(34)6-1-2-7-24(35)36/h3-5,8-12,16,21-22,27,33H,1-2,6-7,13-15H2,(H,31,34)(H,35,36)
InChIKeyWLBDHWZXIJBKKM-UHFFFAOYSA-N
MW562.45 g/mol
LogP5.51
Rot. Bonds11

About 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 3257149) has the molecular formula C27H29Cl2N3O6 and a molecular weight of 562.45 g/mol. Its IUPAC name is 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
PubChem CID3257149
Molecular FormulaC27H29Cl2N3O6
Molecular Weight562.45 g/mol
Exact Mass561.14
IUPAC Name6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1cccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C27H29Cl2N3O6/c28-25-26(29)32(16-30-25)14-21-13-22(18-10-8-17(15-33)9-11-18)38-27(37-21)19-4-3-5-20(12-19)31-23(34)6-1-2-7-24(35)36/h3-5,8-12,16,21-22,27,33H,1-2,6-7,13-15H2,(H,31,34)(H,35,36)
InChIKeyWLBDHWZXIJBKKM-UHFFFAOYSA-N
XLogP5.51
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6677371
N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6677374
N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6677368
N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6673785
5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6683948
7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3627890
N-[3-[(4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 6679931
5-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678446
5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675998
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672398
7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6673820
N-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 3993427

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?
The IUPAC name of 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 3257149) is 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1cccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?
The InChIKey is WLBDHWZXIJBKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O6/c28-25-26(29)32(16-30-25)14-21-13-22(18-10-8-17(15-33)9-11-18)38-27(37-21)19-4-3-5-20(12-19)31-23(34)6-1-2-7-24(35)36/h3-5,8-12,16,21-22,27,33H,1-2,6-7,13-15H2,(H,31,34)(H,35,36).
What are the key properties of 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?
6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 562.45 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 3257149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).