tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate

C19H27N5O3 — CID 175469178

IUPACtert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(=O)[nH]c3c2CCNC3)CC1CC#N
InChIInChI=1S/C19H27N5O3/c1-19(2,3)27-18(26)24-9-8-23(12-13(24)4-6-20)16-10-17(25)22-15-11-21-7-5-14(15)16/h10,13,21H,4-5,7-9,11-12H2,1-3H3,(H,22,25)
InChIKeyUODKFTDIQHTMLW-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate

tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate (PubChem CID 175469178) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate
PubChem CID175469178
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Nametert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(=O)[nH]c3c2CCNC3)CC1CC#N
InChIInChI=1S/C19H27N5O3/c1-19(2,3)27-18(26)24-9-8-23(12-13(24)4-6-20)16-10-17(25)22-15-11-21-7-5-14(15)16/h10,13,21H,4-5,7-9,11-12H2,1-3H3,(H,22,25)
InChIKeyUODKFTDIQHTMLW-UHFFFAOYSA-N
XLogP1.36
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate
CID 175913384
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166819446
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid
CID 175780547
tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166064503
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
CID 118396301
tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84810505
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
CID 171582282
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139455553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate (CID 175469178) is tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(=O)[nH]c3c2CCNC3)CC1CC#N.
What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate?
The InChIKey is UODKFTDIQHTMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-19(2,3)27-18(26)24-9-8-23(12-13(24)4-6-20)16-10-17(25)22-15-11-21-7-5-14(15)16/h10,13,21H,4-5,7-9,11-12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate?
tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyanomethyl)-4-(2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175469178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).