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

C43H41FN6O3 — CID 156892198

IUPAC1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(C(=O)NCc1ccccc1)cn2C1C2CNC1C2
InChIInChI=1S/C43H41FN6O3/c1-49-16-8-13-29(49)24-53-43-37-34(42(52)47-21-25-9-3-2-4-10-25)23-50(40-28-19-35(40)46-22-28)41(37)33-18-27(12-7-15-45)36(38(44)39(33)48-43)32-20-30(51)17-26-11-5-6-14-31(26)32/h2-6,9-11,14,17-18,20,23,28-29,35,40,46,51H,7-8,12-13,16,19,21-22,24H2,1H3,(H,47,52)/t28?,29-,35?,40?/m0/s1
InChIKeyVCMSNVJXMZYSFR-LZXXEABZSA-N
MW708.84 g/mol
LogP7.25
Rot. Bonds10

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

1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide (PubChem CID 156892198) has the molecular formula C43H41FN6O3 and a molecular weight of 708.84 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide
PubChem CID156892198
Molecular FormulaC43H41FN6O3
Molecular Weight708.84 g/mol
Exact Mass708.32
IUPAC Name1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(C(=O)NCc1ccccc1)cn2C1C2CNC1C2
InChIInChI=1S/C43H41FN6O3/c1-49-16-8-13-29(49)24-53-43-37-34(42(52)47-21-25-9-3-2-4-10-25)23-50(40-28-19-35(40)46-22-28)41(37)33-18-27(12-7-15-45)36(38(44)39(33)48-43)32-20-30(51)17-26-11-5-6-14-31(26)32/h2-6,9-11,14,17-18,20,23,28-29,35,40,46,51H,7-8,12-13,16,19,21-22,24H2,1H3,(H,47,52)/t28?,29-,35?,40?/m0/s1
InChIKeyVCMSNVJXMZYSFR-LZXXEABZSA-N
XLogP7.25
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide 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 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
The IUPAC name of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide (CID 156892198) is 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide.
What is the SMILES notation for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
The canonical SMILES for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(C(=O)NCc1ccccc1)cn2C1C2CNC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
The InChIKey is VCMSNVJXMZYSFR-LZXXEABZSA-N. The full InChI is InChI=1S/C43H41FN6O3/c1-49-16-8-13-29(49)24-53-43-37-34(42(52)47-21-25-9-3-2-4-10-25)23-50(40-28-19-35(40)46-22-28)41(37)33-18-27(12-7-15-45)36(38(44)39(33)48-43)32-20-30(51)17-26-11-5-6-14-31(26)32/h2-6,9-11,14,17-18,20,23,28-29,35,40,46,51H,7-8,12-13,16,19,21-22,24H2,1H3,(H,47,52)/t28?,29-,35?,40?/m0/s1.
What are the key properties of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide has a molecular weight of 708.84 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-N-benzyl-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide is sourced from PubChem (CID 156892198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).