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

C26H36N8O5 — CID 165172442

IUPACtert-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
SMILESCOc1nccc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C3)c([N+](=O)[O-])c(N3CC(N(C)C)C3)nc12
InChIInChI=1S/C26H36N8O5/c1-26(2,3)39-25(35)33-12-9-16(13-17(33)7-10-27)29-20-19-8-11-28-24(38-6)21(19)30-23(22(20)34(36)37)32-14-18(15-32)31(4)5/h8,11,16-18H,7,9,12-15H2,1-6H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyDKIZXRAVRSOXPW-DLBZAZTESA-N
MW540.63 g/mol
LogP3.39
Rot. Bonds7

About 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

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 (PubChem CID 165172442) has the molecular formula C26H36N8O5 and a molecular weight of 540.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165172442
Molecular FormulaC26H36N8O5
Molecular Weight540.63 g/mol
Exact Mass540.28
IUPAC Nametert-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
SMILESCOc1nccc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C3)c([N+](=O)[O-])c(N3CC(N(C)C)C3)nc12
InChIInChI=1S/C26H36N8O5/c1-26(2,3)39-25(35)33-12-9-16(13-17(33)7-10-27)29-20-19-8-11-28-24(38-6)21(19)30-23(22(20)34(36)37)32-14-18(15-32)31(4)5/h8,11,16-18H,7,9,12-15H2,1-6H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyDKIZXRAVRSOXPW-DLBZAZTESA-N
XLogP3.39
TPSA149.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848784
tert-butyl (2R)-2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848354
tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523467
tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523522
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
tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 165495551
6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid
CID 67147894
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nccc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C3)c([N+](=O)[O-])c(N3CC(N(C)C)C3)nc12.
What is the InChIKey of 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?
The InChIKey is DKIZXRAVRSOXPW-DLBZAZTESA-N. The full InChI is InChI=1S/C26H36N8O5/c1-26(2,3)39-25(35)33-12-9-16(13-17(33)7-10-27)29-20-19-8-11-28-24(38-6)21(19)30-23(22(20)34(36)37)32-14-18(15-32)31(4)5/h8,11,16-18H,7,9,12-15H2,1-6H3,(H,29,30)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.63 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165172442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).