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

C31H32N4O — CID 163773150

IUPAC4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCCCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C31H32N4O/c1-31(13-4-3-5-14-31)21-35-15-12-25-27(35)20-33-30(29(25)23-8-6-22(19-32)7-9-23)24-10-11-26-28(18-24)36-17-16-34(26)2/h6-12,15,18,20H,3-5,13-14,16-17,21H2,1-2H3
InChIKeyFQUKAHODHYDXIV-UHFFFAOYSA-N
MW476.62 g/mol
LogP7.04
Rot. Bonds4

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

4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 163773150) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID163773150
Molecular FormulaC31H32N4O
Molecular Weight476.62 g/mol
Exact Mass476.26
IUPAC Name4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCCCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C31H32N4O/c1-31(13-4-3-5-14-31)21-35-15-12-25-27(35)20-33-30(29(25)23-8-6-22(19-32)7-9-23)24-10-11-26-28(18-24)36-17-16-34(26)2/h6-12,15,18,20H,3-5,13-14,16-17,21H2,1-2H3
InChIKeyFQUKAHODHYDXIV-UHFFFAOYSA-N
XLogP7.04
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163814389
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-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 170387770
4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2-oxazol-5-amine
CID 117334117
4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474947
4-[5-(4-acetylphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474977
4-[4-(4-cyanophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-N-methylbenzamide
CID 170387742
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
7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 130133273

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-methylcyclohexyl)methyl]-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-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 163773150) is 4-[1-[(1-methylcyclohexyl)methyl]-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-[(1-methylcyclohexyl)methyl]-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-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCCCC4)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is FQUKAHODHYDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O/c1-31(13-4-3-5-14-31)21-35-15-12-25-27(35)20-33-30(29(25)23-8-6-22(19-32)7-9-23)24-10-11-26-28(18-24)36-17-16-34(26)2/h6-12,15,18,20H,3-5,13-14,16-17,21H2,1-2H3.
What are the key properties of 4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 476.62 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 163773150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).