3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C40H37FN6O3 — CID 156892149

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1ccc(=O)[nH]c1)cn2C1C2CNC1C2
InChIInChI=1S/C40H37FN6O3/c1-46-13-5-8-26(46)21-50-40-35-31(24-10-11-33(49)44-18-24)20-47(38-25-16-32(38)43-19-25)39(35)30-15-23(7-4-12-42)34(36(41)37(30)45-40)29-17-27(48)14-22-6-2-3-9-28(22)29/h2-3,6,9-11,14-15,17-18,20,25-26,32,38,43,48H,4-5,7-8,13,16,19,21H2,1H3,(H,44,49)/t25?,26-,32?,38?/m0/s1
InChIKeyHSFHSSDXDZWRRN-HNBXGVSZSA-N
MW668.77 g/mol
LogP6.67
Rot. Bonds8

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892149) has the molecular formula C40H37FN6O3 and a molecular weight of 668.77 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID156892149
Molecular FormulaC40H37FN6O3
Molecular Weight668.77 g/mol
Exact Mass668.29
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1ccc(=O)[nH]c1)cn2C1C2CNC1C2
InChIInChI=1S/C40H37FN6O3/c1-46-13-5-8-26(46)21-50-40-35-31(24-10-11-33(49)44-18-24)20-47(38-25-16-32(38)43-19-25)39(35)30-15-23(7-4-12-42)34(36(41)37(30)45-40)29-17-27(48)14-22-6-2-3-9-28(22)29/h2-3,6,9-11,14-15,17-18,20,25-26,32,38,43,48H,4-5,7-8,13,16,19,21H2,1H3,(H,44,49)/t25?,26-,32?,38?/m0/s1
InChIKeyHSFHSSDXDZWRRN-HNBXGVSZSA-N
XLogP6.67
TPSA119.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892149) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1ccc(=O)[nH]c1)cn2C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is HSFHSSDXDZWRRN-HNBXGVSZSA-N. The full InChI is InChI=1S/C40H37FN6O3/c1-46-13-5-8-26(46)21-50-40-35-31(24-10-11-33(49)44-18-24)20-47(38-25-16-32(38)43-19-25)39(35)30-15-23(7-4-12-42)34(36(41)37(30)45-40)29-17-27(48)14-22-6-2-3-9-28(22)29/h2-3,6,9-11,14-15,17-18,20,25-26,32,38,43,48H,4-5,7-8,13,16,19,21H2,1H3,(H,44,49)/t25?,26-,32?,38?/m0/s1.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 668.77 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(6-oxo-1H-pyridin-3-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).