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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C38H36FN7O2 — CID 156892293

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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1cn[nH]c1)cn2C1C2CNC1C2
InChIInChI=1S/C38H36FN7O2/c1-45-11-5-8-25(45)20-48-38-33-30(24-17-42-43-18-24)19-46(36-23-14-31(36)41-16-23)37(33)29-13-22(7-4-10-40)32(34(39)35(29)44-38)28-15-26(47)12-21-6-2-3-9-27(21)28/h2-3,6,9,12-13,15,17-19,23,25,31,36,41,47H,4-5,7-8,11,14,16,20H2,1H3,(H,42,43)/t23?,25-,31?,36?/m0/s1
InChIKeyIFXRVYUDGQKOOQ-JQALSKHESA-N
MW641.75 g/mol
LogP6.71
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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892293) has the molecular formula C38H36FN7O2 and a molecular weight of 641.75 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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID156892293
Molecular FormulaC38H36FN7O2
Molecular Weight641.75 g/mol
Exact Mass641.29
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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1cn[nH]c1)cn2C1C2CNC1C2
InChIInChI=1S/C38H36FN7O2/c1-45-11-5-8-25(45)20-48-38-33-30(24-17-42-43-18-24)19-46(36-23-14-31(36)41-16-23)37(33)29-13-22(7-4-10-40)32(34(39)35(29)44-38)28-15-26(47)12-21-6-2-3-9-27(21)28/h2-3,6,9,12-13,15,17-19,23,25,31,36,41,47H,4-5,7-8,11,14,16,20H2,1H3,(H,42,43)/t23?,25-,31?,36?/m0/s1
InChIKeyIFXRVYUDGQKOOQ-JQALSKHESA-N
XLogP6.71
TPSA115.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 56.71
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-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892293) 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-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1cn[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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is IFXRVYUDGQKOOQ-JQALSKHESA-N. The full InChI is InChI=1S/C38H36FN7O2/c1-45-11-5-8-25(45)20-48-38-33-30(24-17-42-43-18-24)19-46(36-23-14-31(36)41-16-23)37(33)29-13-22(7-4-10-40)32(34(39)35(29)44-38)28-15-26(47)12-21-6-2-3-9-27(21)28/h2-3,6,9,12-13,15,17-19,23,25,31,36,41,47H,4-5,7-8,11,14,16,20H2,1H3,(H,42,43)/t23?,25-,31?,36?/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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 641.75 g/mol, XLogP of 6.71, 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-(1H-pyrazol-4-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).