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

C36H38FN5O3 — CID 156809233

IUPAC4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
SMILESCN1C(=O)C2(CCCNC2)c2c1c(OC[C@@H]1CCCN1C)nc1c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc21
InChIInChI=1S/C36H38FN5O3/c1-41-16-7-11-24(41)20-45-34-33-30(36(35(44)42(33)2)13-8-15-39-21-36)28-18-23(10-5-6-14-38)29(31(37)32(28)40-34)27-19-25(43)17-22-9-3-4-12-26(22)27/h3-4,9,12,17-19,24,39,43H,5-8,10-11,13,15-16,20-21H2,1-2H3/t24-,36?/m0/s1
InChIKeyKLMBMRZQPIBROI-YIDLWOTISA-N
MW607.73 g/mol
LogP5.82
Rot. Bonds7

About 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-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'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile (PubChem CID 156809233) has the molecular formula C36H38FN5O3 and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile.

Molecular Properties

Compound Name4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
PubChem CID156809233
Molecular FormulaC36H38FN5O3
Molecular Weight607.73 g/mol
Exact Mass607.30
IUPAC Name4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
SMILESCN1C(=O)C2(CCCNC2)c2c1c(OC[C@@H]1CCCN1C)nc1c(F)c(-c3cc(O)cc4ccccc34)c(CCCC#N)cc21
InChIInChI=1S/C36H38FN5O3/c1-41-16-7-11-24(41)20-45-34-33-30(36(35(44)42(33)2)13-8-15-39-21-36)28-18-23(10-5-6-14-38)29(31(37)32(28)40-34)27-19-25(43)17-22-9-3-4-12-26(22)27/h3-4,9,12,17-19,24,39,43H,5-8,10-11,13,15-16,20-21H2,1-2H3/t24-,36?/m0/s1
InChIKeyKLMBMRZQPIBROI-YIDLWOTISA-N
XLogP5.82
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-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'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile (CID 156809233) is 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-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'-methyl-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'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile is CN1C(=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'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile?
The InChIKey is KLMBMRZQPIBROI-YIDLWOTISA-N. The full InChI is InChI=1S/C36H38FN5O3/c1-41-16-7-11-24(41)20-45-34-33-30(36(35(44)42(33)2)13-8-15-39-21-36)28-18-23(10-5-6-14-38)29(31(37)32(28)40-34)27-19-25(43)17-22-9-3-4-12-26(22)27/h3-4,9,12,17-19,24,39,43H,5-8,10-11,13,15-16,20-21H2,1-2H3/t24-,36?/m0/s1.
What are the key properties of 4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-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'-methyl-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 607.73 g/mol, XLogP of 5.82, 7 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'-methyl-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 156809233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).