1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile

C33H31N5O3 — CID 155039428

About 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile

1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile (PubChem CID 155039428) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
• PubChem CID: 155039428
• Molecular Formula: C33H31N5O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.24
• IUPAC Name: 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
• SMILES: CCC(c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1c2c(ccc1=O)-c1cc(C#N)ccc1C2=O
• InChI: InChI=1S/C33H31N5O3/c1-3-29(38-30(39)10-9-26-28-15-22(17-34)7-8-27(28)32(40)31(26)38)23-5-4-6-24(16-23)33-35-18-25(19-36-33)41-20-21-11-13-37(2)14-12-21/h4-10,15-16,18-19,21,29H,3,11-14,20H2,1-2H3
• InChIKey: IUGQANOCLXGSTC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

The IUPAC name of 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile (CID 155039428) is 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile.

What is the SMILES notation for 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

The canonical SMILES for 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile is CCC(c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1c2c(ccc1=O)-c1cc(C#N)ccc1C2=O.

What is the InChIKey of 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

The InChIKey is IUGQANOCLXGSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-3-29(38-30(39)10-9-26-28-15-22(17-34)7-8-27(28)32(40)31(26)38)23-5-4-6-24(16-23)33-35-18-25(19-36-33)41-20-21-11-13-37(2)14-12-21/h4-10,15-16,18-19,21,29H,3,11-14,20H2,1-2H3.

What are the key properties of 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile has a molecular weight of 545.64 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile is sourced from PubChem (CID 155039428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).