4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile

C34H37FN6O — CID 156809236

IUPAC4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCCC#N)cc3c3c2NCC32CCCNC2)C1
InChIInChI=1S/C34H37FN6O/c1-40(2)23-17-41(18-23)33-32-29(34(20-38-32)11-7-13-37-19-34)27-15-22(9-5-6-12-36)28(30(35)31(27)39-33)26-16-24(42)14-21-8-3-4-10-25(21)26/h3-4,8,10,14-16,23,37-38,42H,5-7,9,11,13,17-20H2,1-2H3
InChIKeyBSPHVMRHYYRGAU-UHFFFAOYSA-N
MW564.71 g/mol
LogP5.54
Rot. Bonds6

About 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile

4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile (PubChem CID 156809236) has the molecular formula C34H37FN6O and a molecular weight of 564.71 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile
PubChem CID156809236
Molecular FormulaC34H37FN6O
Molecular Weight564.71 g/mol
Exact Mass564.30
IUPAC Name4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCCC#N)cc3c3c2NCC32CCCNC2)C1
InChIInChI=1S/C34H37FN6O/c1-40(2)23-17-41(18-23)33-32-29(34(20-38-32)11-7-13-37-19-34)27-15-22(9-5-6-12-36)28(30(35)31(27)39-33)26-16-24(42)14-21-8-3-4-10-25(21)26/h3-4,8,10,14-16,23,37-38,42H,5-7,9,11,13,17-20H2,1-2H3
InChIKeyBSPHVMRHYYRGAU-UHFFFAOYSA-N
XLogP5.54
TPSA87.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?
The IUPAC name of 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile (CID 156809236) is 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile.
What is the SMILES notation for 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?
The canonical SMILES for 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCCC#N)cc3c3c2NCC32CCCNC2)C1.
What is the InChIKey of 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?
The InChIKey is BSPHVMRHYYRGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O/c1-40(2)23-17-41(18-23)33-32-29(34(20-38-32)11-7-13-37-19-34)27-15-22(9-5-6-12-36)28(30(35)31(27)39-33)26-16-24(42)14-21-8-3-4-10-25(21)26/h3-4,8,10,14-16,23,37-38,42H,5-7,9,11,13,17-20H2,1-2H3.
What are the key properties of 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile?
4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile has a molecular weight of 564.71 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile is sourced from PubChem (CID 156809236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).