methyl 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]propanoate

C39H40FN5O4 — CID 156892175

IUPACmethyl 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]propanoate
SMILESCOC(=O)CCc1cc2c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C39H40FN5O4/c1-44-14-6-9-26(44)21-49-39-31-18-25(11-12-33(47)48-2)45(37-24-17-32(37)42-20-24)38(31)30-16-23(8-5-13-41)34(35(40)36(30)43-39)29-19-27(46)15-22-7-3-4-10-28(22)29/h3-4,7,10,15-16,18-19,24,26,32,37,42,46H,5-6,8-9,11-12,14,17,20-21H2,1-2H3/t24?,26-,32?,37?/m0/s1
InChIKeyVNXYPCNHUYFOPH-JVXMYCHKSA-N
MW661.78 g/mol
LogP6.42
Rot. Bonds10

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 156892175) has the molecular formula C39H40FN5O4 and a molecular weight of 661.78 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

Compound Namemethyl 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]propanoate
PubChem CID156892175
Molecular FormulaC39H40FN5O4
Molecular Weight661.78 g/mol
Exact Mass661.31
IUPAC Namemethyl 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]propanoate
SMILESCOC(=O)CCc1cc2c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C39H40FN5O4/c1-44-14-6-9-26(44)21-49-39-31-18-25(11-12-33(47)48-2)45(37-24-17-32(37)42-20-24)38(31)30-16-23(8-5-13-41)34(35(40)36(30)43-39)29-19-27(46)15-22-7-3-4-10-28(22)29/h3-4,7,10,15-16,18-19,24,26,32,37,42,46H,5-6,8-9,11-12,14,17,20-21H2,1-2H3/t24?,26-,32?,37?/m0/s1
InChIKeyVNXYPCNHUYFOPH-JVXMYCHKSA-N
XLogP6.42
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 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]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?
The IUPAC name of methyl 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]propanoate (CID 156892175) is methyl 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]propanoate.
What is the SMILES notation for methyl 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]propanoate?
The canonical SMILES for methyl 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]propanoate is COC(=O)CCc1cc2c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2.
What is the InChIKey of methyl 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]propanoate?
The InChIKey is VNXYPCNHUYFOPH-JVXMYCHKSA-N. The full InChI is InChI=1S/C39H40FN5O4/c1-44-14-6-9-26(44)21-49-39-31-18-25(11-12-33(47)48-2)45(37-24-17-32(37)42-20-24)38(31)30-16-23(8-5-13-41)34(35(40)36(30)43-39)29-19-27(46)15-22-7-3-4-10-28(22)29/h3-4,7,10,15-16,18-19,24,26,32,37,42,46H,5-6,8-9,11-12,14,17,20-21H2,1-2H3/t24?,26-,32?,37?/m0/s1.
What are the key properties of methyl 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]propanoate?
methyl 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]propanoate has a molecular weight of 661.78 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]propanoate is sourced from PubChem (CID 156892175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).