4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile

C36H38N6O — CID 10218512

IUPAC4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile
SMILESCn1cncc1CC1(Cc2cncn2C)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C36H38N6O/c1-40-22-38-19-30(40)16-36(17-31-20-39-23-41(31)2)32-8-7-29(28-5-3-24(18-37)4-6-28)12-33(32)42(34(36)43)21-35-13-25-9-26(14-35)11-27(10-25)15-35/h3-8,12,19-20,22-23,25-27H,9-11,13-17,21H2,1-2H3
InChIKeyQJYSKTQNLNUAIH-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.98
Rot. Bonds7

About 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile

4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile (PubChem CID 10218512) has the molecular formula C36H38N6O and a molecular weight of 570.74 g/mol. Its IUPAC name is 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile
PubChem CID10218512
Molecular FormulaC36H38N6O
Molecular Weight570.74 g/mol
Exact Mass570.31
IUPAC Name4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile
SMILESCn1cncc1CC1(Cc2cncn2C)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C36H38N6O/c1-40-22-38-19-30(40)16-36(17-31-20-39-23-41(31)2)32-8-7-29(28-5-3-24(18-37)4-6-28)12-33(32)42(34(36)43)21-35-13-25-9-26(14-35)11-27(10-25)15-35/h3-8,12,19-20,22-23,25-27H,9-11,13-17,21H2,1-2H3
InChIKeyQJYSKTQNLNUAIH-UHFFFAOYSA-N
XLogP5.98
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile?
The IUPAC name of 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile (CID 10218512) is 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile?
The canonical SMILES for 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile is Cn1cncc1CC1(Cc2cncn2C)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile?
The InChIKey is QJYSKTQNLNUAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O/c1-40-22-38-19-30(40)16-36(17-31-20-39-23-41(31)2)32-8-7-29(28-5-3-24(18-37)4-6-28)12-33(32)42(34(36)43)21-35-13-25-9-26(14-35)11-27(10-25)15-35/h3-8,12,19-20,22-23,25-27H,9-11,13-17,21H2,1-2H3.
What are the key properties of 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile?
4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile has a molecular weight of 570.74 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantylmethyl)-3,3-bis[(3-methylimidazol-4-yl)methyl]-2-oxoindol-6-yl]benzonitrile is sourced from PubChem (CID 10218512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).