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

C30H31N5O — CID 142474989

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

4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474989) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• PubChem CID: 142474989
• Molecular Formula: C30H31N5O
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.25
• IUPAC Name: 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• SMILES: CN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21
• InChI: InChI=1S/C30H31N5O/c1-30(10-12-32-13-11-30)20-35-14-9-24-26(35)19-33-29(28(24)22-5-3-21(18-31)4-6-22)23-7-8-25-27(17-23)36-16-15-34(25)2/h3-9,14,17,19,32H,10-13,15-16,20H2,1-2H3
• InChIKey: ASBFRAVFDFDXFG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474989) is 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21.

What is the InChIKey of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The InChIKey is ASBFRAVFDFDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-30(10-12-32-13-11-30)20-35-14-9-24-26(35)19-33-29(28(24)22-5-3-21(18-31)4-6-22)23-7-8-25-27(17-23)36-16-15-34(25)2/h3-9,14,17,19,32H,10-13,15-16,20H2,1-2H3.

What are the key properties of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 477.61 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).