3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile

C34H36FN7O2 — CID 168742847

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
SMILESC[C@H](Oc1nc2c(F)c(-c3c[nH]c4ccccc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIInChI=1S/C34H36FN7O2/c1-18(26-10-6-12-41(26)2)44-34-31-33(42(17-27(43)39-31)32-20-14-25(32)37-15-20)22-13-19(7-5-11-36)28(29(35)30(22)40-34)23-16-38-24-9-4-3-8-21(23)24/h3-4,8-9,13,16,18,20,25-26,32,37-38H,5-7,10,12,14-15,17H2,1-2H3,(H,39,43)/t18-,20?,25?,26-,32?/m0/s1
InChIKeyXSXNRFDNBGIHDA-OHUWEZGZSA-N
MW593.71 g/mol
LogP4.96
Rot. Bonds7

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile (PubChem CID 168742847) has the molecular formula C34H36FN7O2 and a molecular weight of 593.71 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
PubChem CID168742847
Molecular FormulaC34H36FN7O2
Molecular Weight593.71 g/mol
Exact Mass593.29
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
SMILESC[C@H](Oc1nc2c(F)c(-c3c[nH]c4ccccc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIInChI=1S/C34H36FN7O2/c1-18(26-10-6-12-41(26)2)44-34-31-33(42(17-27(43)39-31)32-20-14-25(32)37-15-20)22-13-19(7-5-11-36)28(29(35)30(22)40-34)23-16-38-24-9-4-3-8-21(23)24/h3-4,8-9,13,16,18,20,25-26,32,37-38H,5-7,10,12,14-15,17H2,1-2H3,(H,39,43)/t18-,20?,25?,26-,32?/m0/s1
InChIKeyXSXNRFDNBGIHDA-OHUWEZGZSA-N
XLogP4.96
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-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)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile (CID 168742847) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile is C[C@H](Oc1nc2c(F)c(-c3c[nH]c4ccccc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?
The InChIKey is XSXNRFDNBGIHDA-OHUWEZGZSA-N. The full InChI is InChI=1S/C34H36FN7O2/c1-18(26-10-6-12-41(26)2)44-34-31-33(42(17-27(43)39-31)32-20-14-25(32)37-15-20)22-13-19(7-5-11-36)28(29(35)30(22)40-34)23-16-38-24-9-4-3-8-21(23)24/h3-4,8-9,13,16,18,20,25-26,32,37-38H,5-7,10,12,14-15,17H2,1-2H3,(H,39,43)/t18-,20?,25?,26-,32?/m0/s1.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile has a molecular weight of 593.71 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 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)-7-fluoro-8-(1H-indol-3-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile is sourced from PubChem (CID 168742847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).