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

C38H44N8O5 — CID 165172426

IUPACtert-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
SMILESCOCOc1cc(-n2ccc3c(nc(N4CC(N(C)C)C4)c4ncn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2=O)c2ccccc2c1
InChIInChI=1S/C38H44N8O5/c1-38(2,3)51-37(48)44-15-12-26(18-25(44)11-14-39)46-22-40-33-34(46)30-13-16-45(36(47)32(30)41-35(33)43-20-27(21-43)42(4)5)31-19-28(50-23-49-6)17-24-9-7-8-10-29(24)31/h7-10,13,16-17,19,22,25-27H,11-12,15,18,20-21,23H2,1-6H3/t25-,26+/m1/s1
InChIKeyMYCWLZKTNQYSGO-FTJBHMTQSA-N
MW692.82 g/mol
LogP5.48
Rot. Bonds8

About 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

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 (PubChem CID 165172426) has the molecular formula C38H44N8O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165172426
Molecular FormulaC38H44N8O5
Molecular Weight692.82 g/mol
Exact Mass692.34
IUPAC Nametert-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
SMILESCOCOc1cc(-n2ccc3c(nc(N4CC(N(C)C)C4)c4ncn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2=O)c2ccccc2c1
InChIInChI=1S/C38H44N8O5/c1-38(2,3)51-37(48)44-15-12-26(18-25(44)11-14-39)46-22-40-33-34(46)30-13-16-45(36(47)32(30)41-35(33)43-20-27(21-43)42(4)5)31-19-28(50-23-49-6)17-24-9-7-8-10-29(24)31/h7-10,13,16-17,19,22,25-27H,11-12,15,18,20-21,23H2,1-6H3/t25-,26+/m1/s1
InChIKeyMYCWLZKTNQYSGO-FTJBHMTQSA-N
XLogP5.48
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate
CID 165172468
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
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-[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
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-[[2-[3-(dimethylamino)azetidin-1-yl]-8-methoxy-3-nitro-1,7-naphthyridin-4-yl]amino]piperidine-1-carboxylate
CID 165172442
tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 162462933
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
CID 168734489
tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 169131437
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
tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate
CID 160786240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1cc(-n2ccc3c(nc(N4CC(N(C)C)C4)c4ncn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2=O)c2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is MYCWLZKTNQYSGO-FTJBHMTQSA-N. The full InChI is InChI=1S/C38H44N8O5/c1-38(2,3)51-37(48)44-15-12-26(18-25(44)11-14-39)46-22-40-33-34(46)30-13-16-45(36(47)32(30)41-35(33)43-20-27(21-43)42(4)5)31-19-28(50-23-49-6)17-24-9-7-8-10-29(24)31/h7-10,13,16-17,19,22,25-27H,11-12,15,18,20-21,23H2,1-6H3/t25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 692.82 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165172426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).