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

C35H34FN5O2 — CID 156892277

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1ccn2C1C2CNC1C2
InChIInChI=1S/C35H34FN5O2/c1-40-12-5-8-23(40)19-43-35-26-10-13-41(33-22-16-29(33)38-18-22)34(26)28-15-21(7-4-11-37)30(31(36)32(28)39-35)27-17-24(42)14-20-6-2-3-9-25(20)27/h2-3,6,9-10,13-15,17,22-23,29,33,38,42H,4-5,7-8,12,16,18-19H2,1H3/t22?,23-,29?,33?/m0/s1
InChIKeyYYYWWKVQJNBVOH-ANGNXIJZSA-N
MW575.69 g/mol
LogP6.32
Rot. Bonds7

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]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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892277) has the molecular formula C35H34FN5O2 and a molecular weight of 575.69 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]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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID156892277
Molecular FormulaC35H34FN5O2
Molecular Weight575.69 g/mol
Exact Mass575.27
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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1ccn2C1C2CNC1C2
InChIInChI=1S/C35H34FN5O2/c1-40-12-5-8-23(40)19-43-35-26-10-13-41(33-22-16-29(33)38-18-22)34(26)28-15-21(7-4-11-37)30(31(36)32(28)39-35)27-17-24(42)14-20-6-2-3-9-25(20)27/h2-3,6,9-10,13-15,17,22-23,29,33,38,42H,4-5,7-8,12,16,18-19H2,1H3/t22?,23-,29?,33?/m0/s1
InChIKeyYYYWWKVQJNBVOH-ANGNXIJZSA-N
XLogP6.32
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Related Compounds

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CID 172470038
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CID 178295516
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CID 146271453

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]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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892277) 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]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]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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1ccn2C1C2CNC1C2.
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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is YYYWWKVQJNBVOH-ANGNXIJZSA-N. The full InChI is InChI=1S/C35H34FN5O2/c1-40-12-5-8-23(40)19-43-35-26-10-13-41(33-22-16-29(33)38-18-22)34(26)28-15-21(7-4-11-37)30(31(36)32(28)39-35)27-17-24(42)14-20-6-2-3-9-25(20)27/h2-3,6,9-10,13-15,17,22-23,29,33,38,42H,4-5,7-8,12,16,18-19H2,1H3/t22?,23-,29?,33?/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]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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 575.69 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).