tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate

C28H35N8O3+ — CID 165145448

IUPACtert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate
SMILESC=C(C#N)[C@@H]1C/C(=[N+]2\C=Nc3c(N4CC(N(C)C)C4)nc4c(OC)nccc4c32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35N8O3/c1-17(13-29)21-12-18(9-11-35(21)27(37)39-28(2,3)4)36-16-31-23-24(36)20-8-10-30-26(38-7)22(20)32-25(23)34-14-19(15-34)33(5)6/h8,10,16,19,21H,1,9,11-12,14-15H2,2-7H3/q+1/b36-18+/t21-/m0/s1
InChIKeyKDQCLFPNHGYTKF-JHHHAYNZSA-N
MW531.64 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate

tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate (PubChem CID 165145448) has the molecular formula C28H35N8O3+ and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate
PubChem CID165145448
Molecular FormulaC28H35N8O3+
Molecular Weight531.64 g/mol
Exact Mass531.28
IUPAC Nametert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate
SMILESC=C(C#N)[C@@H]1C/C(=[N+]2\C=Nc3c(N4CC(N(C)C)C4)nc4c(OC)nccc4c32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35N8O3/c1-17(13-29)21-12-18(9-11-35(21)27(37)39-28(2,3)4)36-16-31-23-24(36)20-8-10-30-26(38-7)22(20)32-25(23)34-14-19(15-34)33(5)6/h8,10,16,19,21H,1,9,11-12,14-15H2,2-7H3/q+1/b36-18+/t21-/m0/s1
InChIKeyKDQCLFPNHGYTKF-JHHHAYNZSA-N
XLogP3.63
TPSA110.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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
[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridinyl]boronic acid
CID 175662927
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
N-[(3S)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]-N,2-dimethylpyrazole-3-carboxamide
CID 95107830
tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 167497707
tert-butyl 5-[(3-methoxy-4-methyl-2-pyridinyl)oxy]-2-methylpiperidine-1-carboxylate
CID 123997862
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate
CID 166803662
tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314797
tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
CID 167122795
tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90411138
tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine
CID 166478474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate (CID 165145448) is tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate is C=C(C#N)[C@@H]1C/C(=[N+]2\C=Nc3c(N4CC(N(C)C)C4)nc4c(OC)nccc4c32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate?
The InChIKey is KDQCLFPNHGYTKF-JHHHAYNZSA-N. The full InChI is InChI=1S/C28H35N8O3/c1-17(13-29)21-12-18(9-11-35(21)27(37)39-28(2,3)4)36-16-31-23-24(36)20-8-10-30-26(38-7)22(20)32-25(23)34-14-19(15-34)33(5)6/h8,10,16,19,21H,1,9,11-12,14-15H2,2-7H3/q+1/b36-18+/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate?
tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-cyanoethenyl)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-methoxyimidazo[4,5-c][1,7]naphthyridin-1-ium-1-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 165145448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).