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

C37H40FN5O4 — CID 158951168

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

4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile (PubChem CID 158951168) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
• PubChem CID: 158951168
• Molecular Formula: C37H40FN5O4
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.31
• IUPAC Name: 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc2c2c1N(CCO)C(=O)C21CCCNC1
• InChI: InChI=1S/C37H40FN5O4/c1-42-15-6-10-25(42)21-47-35-34-31(37(12-7-14-40-22-37)36(46)43(34)16-17-44)29-19-24(9-4-5-13-39)30(32(38)33(29)41-35)28-20-26(45)18-23-8-2-3-11-27(23)28/h2-3,8,11,18-20,25,40,44-45H,4-7,9-10,12,14-17,21-22H2,1H3/t25-,37?/m0/s1
• InChIKey: JLLFVHMEECMIIT-OAWRCXNGSA-N
• XLogP: 5.18
• TPSA: 121.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile (CID 158951168) is 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile.

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

The canonical SMILES for 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc2c2c1N(CCO)C(=O)C21CCCNC1.

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

The InChIKey is JLLFVHMEECMIIT-OAWRCXNGSA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-42-15-6-10-25(42)21-47-35-34-31(37(12-7-14-40-22-37)36(46)43(34)16-17-44)29-19-24(9-4-5-13-39)30(32(38)33(29)41-35)28-20-26(45)18-23-8-2-3-11-27(23)28/h2-3,8,11,18-20,25,40,44-45H,4-7,9-10,12,14-17,21-22H2,1H3/t25-,37?/m0/s1.

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

4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile has a molecular weight of 637.76 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6'-fluoro-3'-(2-hydroxyethyl)-7'-(3-hydroxynaphthalen-1-yl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile is sourced from PubChem (CID 158951168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).