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

C40H43FN6O3 — CID 156892303

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cc2c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C40H43FN6O3/c1-45(2)34(49)13-12-26-19-32-39(47(26)38-25-18-33(38)43-21-25)31-17-24(9-6-14-42)35(30-20-28(48)16-23-8-4-5-11-29(23)30)36(41)37(31)44-40(32)50-22-27-10-7-15-46(27)3/h4-5,8,11,16-17,19-20,25,27,33,38,43,48H,6-7,9-10,12-13,15,18,21-22H2,1-3H3/t25?,27-,33?,38?/m0/s1
InChIKeyQKKZDUYESDALNH-VJGNEKIJSA-N
MW674.82 g/mol
LogP6.34
Rot. Bonds10

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

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide (PubChem CID 156892303) has the molecular formula C40H43FN6O3 and a molecular weight of 674.82 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
PubChem CID156892303
Molecular FormulaC40H43FN6O3
Molecular Weight674.82 g/mol
Exact Mass674.34
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cc2c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C40H43FN6O3/c1-45(2)34(49)13-12-26-19-32-39(47(26)38-25-18-33(38)43-21-25)31-17-24(9-6-14-42)35(30-20-28(48)16-23-8-4-5-11-29(23)30)36(41)37(31)44-40(32)50-22-27-10-7-15-46(27)3/h4-5,8,11,16-17,19-20,25,27,33,38,43,48H,6-7,9-10,12-13,15,18,21-22H2,1-3H3/t25?,27-,33?,38?/m0/s1
InChIKeyQKKZDUYESDALNH-VJGNEKIJSA-N
XLogP6.34
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide 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)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide (CID 156892303) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1cc2c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The InChIKey is QKKZDUYESDALNH-VJGNEKIJSA-N. The full InChI is InChI=1S/C40H43FN6O3/c1-45(2)34(49)13-12-26-19-32-39(47(26)38-25-18-33(38)43-21-25)31-17-24(9-6-14-42)35(30-20-28(48)16-23-8-4-5-11-29(23)30)36(41)37(31)44-40(32)50-22-27-10-7-15-46(27)3/h4-5,8,11,16-17,19-20,25,27,33,38,43,48H,6-7,9-10,12-13,15,18,21-22H2,1-3H3/t25?,27-,33?,38?/m0/s1.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 674.82 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 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)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 156892303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).