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

C40H46FN5O3 — CID 159255344

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

4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile (PubChem CID 159255344) has the molecular formula C40H46FN5O3 and a molecular weight of 663.84 g/mol. Its IUPAC name is 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-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-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
• PubChem CID: 159255344
• Molecular Formula: C40H46FN5O3
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.36
• IUPAC Name: 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
• SMILES: CC(C)CCN1C(=O)C2(CCCNC2)c2c1c(OC[C@@H]1CCCN1C)nc1c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc21
• InChI: InChI=1S/C40H46FN5O3/c1-25(2)14-19-46-37-34(40(39(46)48)15-9-17-43-24-40)32-21-27(11-6-7-16-42)33(31-22-29(47)20-26-10-4-5-13-30(26)31)35(41)36(32)44-38(37)49-23-28-12-8-18-45(28)3/h4-5,10,13,20-22,25,28,43,47H,6-9,11-12,14-15,17-19,23-24H2,1-3H3/t28-,40?/m0/s1
• InChIKey: KVVAHGANTXRORU-FIOFNDLRSA-N
• XLogP: 7.23
• TPSA: 101.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
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)-3'-(3-methylbutyl)-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-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile (CID 159255344) is 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-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-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-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-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile is CC(C)CCN1C(=O)C2(CCCNC2)c2c1c(OC[C@@H]1CCCN1C)nc1c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc21.

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

The InChIKey is KVVAHGANTXRORU-FIOFNDLRSA-N. The full InChI is InChI=1S/C40H46FN5O3/c1-25(2)14-19-46-37-34(40(39(46)48)15-9-17-43-24-40)32-21-27(11-6-7-16-42)33(31-22-29(47)20-26-10-4-5-13-30(26)31)35(41)36(32)44-38(37)49-23-28-12-8-18-45(28)3/h4-5,10,13,20-22,25,28,43,47H,6-9,11-12,14-15,17-19,23-24H2,1-3H3/t28-,40?/m0/s1.

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

4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-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 663.84 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 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)-3'-(3-methylbutyl)-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 159255344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).