4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C30H30N4O — CID 163814389

IUPAC4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCOc2cc(-c3ncc4c(ccn4CC4CCCCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C30H30N4O/c1-33-15-16-35-28-17-24(11-12-26(28)33)30-29(23-9-7-21(18-31)8-10-23)25-13-14-34(27(25)19-32-30)20-22-5-3-2-4-6-22/h7-14,17,19,22H,2-6,15-16,20H2,1H3
InChIKeyAJOKOLFOFDDTOA-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.65
Rot. Bonds4

About 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 163814389) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID163814389
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCOc2cc(-c3ncc4c(ccn4CC4CCCCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C30H30N4O/c1-33-15-16-35-28-17-24(11-12-26(28)33)30-29(23-9-7-21(18-31)8-10-23)25-13-14-34(27(25)19-32-30)20-22-5-3-2-4-6-22/h7-14,17,19,22H,2-6,15-16,20H2,1H3
InChIKeyAJOKOLFOFDDTOA-UHFFFAOYSA-N
XLogP6.65
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163773150
7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 153493427
4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163714160
4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474849
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474947
4-[1-(cyclohexylmethyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzamide
CID 163624712
4-[1-cycloheptyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[1-(cyclohexylmethyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-methylbenzonitrile;1-(cyclopentylmethyl)-4-(3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine;4-[1-[(1-methylazepan-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163820958
2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile
CID 166680969
4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 170387770
2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163709627
4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile
CID 162458985

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 163814389) is 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCOc2cc(-c3ncc4c(ccn4CC4CCCCC4)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is AJOKOLFOFDDTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O/c1-33-15-16-35-28-17-24(11-12-26(28)33)30-29(23-9-7-21(18-31)8-10-23)25-13-14-34(27(25)19-32-30)20-22-5-3-2-4-6-22/h7-14,17,19,22H,2-6,15-16,20H2,1H3.
What are the key properties of 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 462.60 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 163814389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).