3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C31H27FN4O3 — CID 156892223

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892223) has the molecular formula C31H27FN4O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 156892223
• Molecular Formula: C31H27FN4O3
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(CO)cn2C1C2CNC1C2
• InChI: InChI=1S/C31H27FN4O3/c1-39-31-26-19(15-37)14-36(29-18-11-24(29)34-13-18)30(26)23-10-17(6-4-8-33)25(27(32)28(23)35-31)22-12-20(38)9-16-5-2-3-7-21(16)22/h2-3,5,7,9-10,12,14,18,24,29,34,37-38H,4,6,11,13,15H2,1H3
• InChIKey: YZHJNZFTOLNGAO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 103.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892223) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile is COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(CO)cn2C1C2CNC1C2.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is YZHJNZFTOLNGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3/c1-39-31-26-19(15-37)14-36(29-18-11-24(29)34-13-18)30(26)23-10-17(6-4-8-33)25(27(32)28(23)35-31)22-12-20(38)9-16-5-2-3-7-21(16)22/h2-3,5,7,9-10,12,14,18,24,29,34,37-38H,4,6,11,13,15H2,1H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 522.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-3-(hydroxymethyl)-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).