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

C31H29FN6O2 — CID 157251966

IUPAC3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2NC(=O)C32CNC2)C1
InChIInChI=1S/C31H29FN6O2/c1-37(2)19-13-38(14-19)29-28-25(31(15-34-16-31)30(40)36-28)23-11-18(7-5-9-33)24(26(32)27(23)35-29)22-12-20(39)10-17-6-3-4-8-21(17)22/h3-4,6,8,10-12,19,34,39H,5,7,13-16H2,1-2H3,(H,36,40)
InChIKeyAWLGQFAGABMXPI-UHFFFAOYSA-N
MW536.61 g/mol
LogP3.90
Rot. Bonds5

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

3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile (PubChem CID 157251966) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile
PubChem CID157251966
Molecular FormulaC31H29FN6O2
Molecular Weight536.61 g/mol
Exact Mass536.23
IUPAC Name3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2NC(=O)C32CNC2)C1
InChIInChI=1S/C31H29FN6O2/c1-37(2)19-13-38(14-19)29-28-25(31(15-34-16-31)30(40)36-28)23-11-18(7-5-9-33)24(26(32)27(23)35-29)22-12-20(39)10-17-6-3-4-8-21(17)22/h3-4,6,8,10-12,19,34,39H,5,7,13-16H2,1-2H3,(H,36,40)
InChIKeyAWLGQFAGABMXPI-UHFFFAOYSA-N
XLogP3.90
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile?
The IUPAC name of 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile (CID 157251966) is 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2NC(=O)C32CNC2)C1.
What is the InChIKey of 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile?
The InChIKey is AWLGQFAGABMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-37(2)19-13-38(14-19)29-28-25(31(15-34-16-31)30(40)36-28)23-11-18(7-5-9-33)24(26(32)27(23)35-29)22-12-20(39)10-17-6-3-4-8-21(17)22/h3-4,6,8,10-12,19,34,39H,5,7,13-16H2,1-2H3,(H,36,40).
What are the key properties of 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile?
3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile has a molecular weight of 536.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-8-yl]propanenitrile is sourced from PubChem (CID 157251966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).