2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C36H35ClFN7O2 — CID 162462985

IUPAC2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
SMILESC=CC(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5c(OC)ccc6ccccc56)c(Cl)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C36H35ClFN7O2/c1-5-29(46)44-15-13-23(16-22(44)12-14-39)45-20-40-34-35(45)26-17-27(37)31(30-25-9-7-6-8-21(25)10-11-28(30)47-4)32(38)33(26)41-36(34)43-18-24(19-43)42(2)3/h5-11,17,20,22-24H,1,12-13,15-16,18-19H2,2-4H3/t22-,23+/m1/s1
InChIKeyPKJGWSWBPUNKQM-PKTZIBPZSA-N
MW652.17 g/mol
LogP6.59
Rot. Bonds7

About 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 162462985) has the molecular formula C36H35ClFN7O2 and a molecular weight of 652.17 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
PubChem CID162462985
Molecular FormulaC36H35ClFN7O2
Molecular Weight652.17 g/mol
Exact Mass651.25
IUPAC Name2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
SMILESC=CC(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5c(OC)ccc6ccccc56)c(Cl)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C36H35ClFN7O2/c1-5-29(46)44-15-13-23(16-22(44)12-14-39)45-20-40-34-35(45)26-17-27(37)31(30-25-9-7-6-8-21(25)10-11-28(30)47-4)32(38)33(26)41-36(34)43-18-24(19-43)42(2)3/h5-11,17,20,22-24H,1,12-13,15-16,18-19H2,2-4H3/t22-,23+/m1/s1
InChIKeyPKJGWSWBPUNKQM-PKTZIBPZSA-N
XLogP6.59
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.17
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 162462990
4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile
CID 162462937
2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 165172456
2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 161302970
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892212
1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one
CID 159341044
2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile
CID 158685695
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate
CID 165172426
tert-butyl (2S,4S)-4-[7-bromo-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 166466252
2-[(2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-oxoethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885507
2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159270163
1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148903

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 162462985) is 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5c(OC)ccc6ccccc56)c(Cl)cc4c32)C[C@H]1CC#N.
What is the InChIKey of 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?
The InChIKey is PKJGWSWBPUNKQM-PKTZIBPZSA-N. The full InChI is InChI=1S/C36H35ClFN7O2/c1-5-29(46)44-15-13-23(16-22(44)12-14-39)45-20-40-34-35(45)26-17-27(37)31(30-25-9-7-6-8-21(25)10-11-28(30)47-4)32(38)33(26)41-36(34)43-18-24(19-43)42(2)3/h5-11,17,20,22-24H,1,12-13,15-16,18-19H2,2-4H3/t22-,23+/m1/s1.
What are the key properties of 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 652.17 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 162462985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).