4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile

C33H33FN6O2 — CID 156809295

About 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile

4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile (PubChem CID 156809295) has the molecular formula C33H33FN6O2 and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile
• PubChem CID: 156809295
• Molecular Formula: C33H33FN6O2
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile
• SMILES: CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCCC#N)cc3c3c2NC(=O)C32CCNC2)C1
• InChI: InChI=1S/C33H33FN6O2/c1-39(2)21-16-40(17-21)31-30-27(33(32(42)38-30)10-12-36-18-33)25-14-20(8-5-6-11-35)26(28(34)29(25)37-31)24-15-22(41)13-19-7-3-4-9-23(19)24/h3-4,7,9,13-15,21,36,41H,5-6,8,10,12,16-18H2,1-2H3,(H,38,42)
• InChIKey: JWVDFLPEJJVVEI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 104.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.68
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-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile?

The IUPAC name of 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile (CID 156809295) is 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile.

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

The canonical SMILES for 4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCCC#N)cc3c3c2NC(=O)C32CCNC2)C1.

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

The InChIKey is JWVDFLPEJJVVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O2/c1-39(2)21-16-40(17-21)31-30-27(33(32(42)38-30)10-12-36-18-33)25-14-20(8-5-6-11-35)26(28(34)29(25)37-31)24-15-22(41)13-19-7-3-4-9-23(19)24/h3-4,7,9,13-15,21,36,41H,5-6,8,10,12,16-18H2,1-2H3,(H,38,42).

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

4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile has a molecular weight of 564.67 g/mol, XLogP of 4.68, 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)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-8-yl]butanenitrile is sourced from PubChem (CID 156809295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).