[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol

C27H29N5O — CID 20664654

IUPAC[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol
SMILES[C-]#[N+]c1ccc(Cn2c(CN3CCC(CO)(Cc4ccccc4[N+]#[C-])CC3)cnc2C)cc1
InChIInChI=1S/C27H29N5O/c1-21-30-17-25(32(21)18-22-8-10-24(28-2)11-9-22)19-31-14-12-27(20-33,13-15-31)16-23-6-4-5-7-26(23)29-3/h4-11,17,33H,12-16,18-20H2,1H3
InChIKeyQGFPRKWCHMYPOY-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.16
Rot. Bonds7

About [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol

[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol (PubChem CID 20664654) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol
PubChem CID20664654
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol
SMILES[C-]#[N+]c1ccc(Cn2c(CN3CCC(CO)(Cc4ccccc4[N+]#[C-])CC3)cnc2C)cc1
InChIInChI=1S/C27H29N5O/c1-21-30-17-25(32(21)18-22-8-10-24(28-2)11-9-22)19-31-14-12-27(20-33,13-15-31)16-23-6-4-5-7-26(23)29-3/h4-11,17,33H,12-16,18-20H2,1H3
InChIKeyQGFPRKWCHMYPOY-UHFFFAOYSA-N
XLogP5.16
TPSA50.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-benzyl-2-methylimidazol-4-yl)methyl]-4-methylpiperazine
CID 18685205
2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
CID 67586306
[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664668
4-[[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenol
CID 29259096
4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 157253306
4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine
CID 158935593
[(3S)-3-[(2-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 26392732
[3-[(2-methylphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methanol
CID 45249436
[4-[(2-chlorophenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol
CID 25275868
[4-[(4-methoxyphenyl)methyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]methanol
CID 26329256
1-benzyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 10592641
1-[4-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 25454897

Frequently Asked Questions

What is the IUPAC name of [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol (CID 20664654) is [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol is [C-]#[N+]c1ccc(Cn2c(CN3CCC(CO)(Cc4ccccc4[N+]#[C-])CC3)cnc2C)cc1.
What is the InChIKey of [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is QGFPRKWCHMYPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-21-30-17-25(32(21)18-22-8-10-24(28-2)11-9-22)19-31-14-12-27(20-33,13-15-31)16-23-6-4-5-7-26(23)29-3/h4-11,17,33H,12-16,18-20H2,1H3.
What are the key properties of [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol?
[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 439.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20664654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).