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

C36H36FN5O3 — CID 156892120

IUPAC3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C36H36FN5O3/c1-4-45-36-28-17-23(11-12-30(44)41(2)3)42(34-22-16-29(34)39-19-22)35(28)27-15-21(9-7-13-38)31(32(37)33(27)40-36)26-18-24(43)14-20-8-5-6-10-25(20)26/h5-6,8,10,14-15,17-18,22,29,34,39,43H,4,7,9,11-12,16,19H2,1-3H3/t22-,29-,34+/m1/s1
InChIKeyFJZKDFOFWXPQFW-JQFXNRFXSA-N
MW605.71 g/mol
LogP6.26
Rot. Bonds9

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

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide (PubChem CID 156892120) has the molecular formula C36H36FN5O3 and a molecular weight of 605.71 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
PubChem CID156892120
Molecular FormulaC36H36FN5O3
Molecular Weight605.71 g/mol
Exact Mass605.28
IUPAC Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C36H36FN5O3/c1-4-45-36-28-17-23(11-12-30(44)41(2)3)42(34-22-16-29(34)39-19-22)35(28)27-15-21(9-7-13-38)31(32(37)33(27)40-36)26-18-24(43)14-20-8-5-6-10-25(20)26/h5-6,8,10,14-15,17-18,22,29,34,39,43H,4,7,9,11-12,16,19H2,1-3H3/t22-,29-,34+/m1/s1
InChIKeyFJZKDFOFWXPQFW-JQFXNRFXSA-N
XLogP6.26
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide with MolForge

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Related Compounds

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
CID 168742806
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
CID 172470038
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 178295516
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1R)-1-(1-methylpyrrolidin-2-yl)ethoxy]imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 178295817
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(7-fluoronaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 178296189
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(2-oxopiperidin-1-yl)methyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 178302695
3-[1-[(1R,4R,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoronaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 178311633
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 178311947
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methyl-2-[(2-oxopiperidin-1-yl)methyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 178315800
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1R)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 178316614
4-[6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-8-yl]butanenitrile
CID 156809189
4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
CID 156809233

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide (CID 156892120) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide is CCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2.
What is the InChIKey of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The InChIKey is FJZKDFOFWXPQFW-JQFXNRFXSA-N. The full InChI is InChI=1S/C36H36FN5O3/c1-4-45-36-28-17-23(11-12-30(44)41(2)3)42(34-22-16-29(34)39-19-22)35(28)27-15-21(9-7-13-38)31(32(37)33(27)40-36)26-18-24(43)14-20-8-5-6-10-25(20)26/h5-6,8,10,14-15,17-18,22,29,34,39,43H,4,7,9,11-12,16,19H2,1-3H3/t22-,29-,34+/m1/s1.
What are the key properties of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide?
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 605.71 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 156892120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).