4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile

C35H36FN5O3 — CID 156809189

About 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile

4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile (PubChem CID 156809189) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile
• PubChem CID: 156809189
• Molecular Formula: C35H36FN5O3
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.28
• IUPAC Name: 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc2c2c1NC(=O)C21CCCNC1
• InChI: InChI=1S/C35H36FN5O3/c1-41-15-6-10-23(41)19-44-33-32-29(35(34(43)40-32)12-7-14-38-20-35)27-17-22(9-4-5-13-37)28(30(36)31(27)39-33)26-18-24(42)16-21-8-2-3-11-25(21)26/h2-3,8,11,16-18,23,38,42H,4-7,9-10,12,14-15,19-20H2,1H3,(H,40,43)/t23-,35?/m0/s1
• InChIKey: PHQMWOIYRMGFEK-MYJVBWMHSA-N
• XLogP: 5.79
• TPSA: 110.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?

The IUPAC name of 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile (CID 156809189) is 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile.

What is the SMILES notation for 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?

The canonical SMILES for 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc2c2c1NC(=O)C21CCCNC1.

What is the InChIKey of 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?

The InChIKey is PHQMWOIYRMGFEK-MYJVBWMHSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-41-15-6-10-23(41)19-44-33-32-29(35(34(43)40-32)12-7-14-38-20-35)27-17-22(9-4-5-13-37)28(30(36)31(27)39-33)26-18-24(42)16-21-8-2-3-11-25(21)26/h2-3,8,11,16-18,23,38,42H,4-7,9-10,12,14-15,19-20H2,1H3,(H,40,43)/t23-,35?/m0/s1.

What are the key properties of 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?

4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile has a molecular weight of 593.70 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile is sourced from PubChem (CID 156809189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).