3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C₃₉H₃₈FN₇O₂ — CID 156892225

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892225) has the molecular formula C₃₉H₃₈FN₇O₂ and a molecular weight of 655.78 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 156892225
• Molecular Formula: C₃₉H₃₈FN₇O₂
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.31
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(-c1ccn(C)n1)n2C1C2CNC1C2
• InChI: InChI=1S/C39H38FN7O2/c1-45-13-6-9-25(45)21-49-39-30-19-33(31-11-14-46(2)44-31)47(37-24-17-32(37)42-20-24)38(30)29-16-23(8-5-12-41)34(35(40)36(29)43-39)28-18-26(48)15-22-7-3-4-10-27(22)28/h3-4,7,10-11,14-16,18-19,24-25,32,37,42,48H,5-6,8-9,13,17,20-21H2,1-2H3/t24?,25-,32?,37?/m0/s1
• InChIKey: SVZPUZXSTYQOTE-RLSMSFFNSA-N
• XLogP: 6.72
• TPSA: 104.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892225) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[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-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(-c1ccn(C)n1)n2C1C2CNC1C2.

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

The InChIKey is SVZPUZXSTYQOTE-RLSMSFFNSA-N. The full InChI is InChI=1S/C39H38FN7O2/c1-45-13-6-9-25(45)21-49-39-30-19-33(31-11-14-46(2)44-31)47(37-24-17-32(37)42-20-24)38(30)29-16-23(8-5-12-41)34(35(40)36(29)43-39)28-18-26(48)15-22-7-3-4-10-27(22)28/h3-4,7,10-11,14-16,18-19,24-25,32,37,42,48H,5-6,8-9,13,17,20-21H2,1-2H3/t24?,25-,32?,37?/m0/s1.

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

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 655.78 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-3-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156892225 — identifiers, structure, computed properties (public domain)

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