tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate

C38H56N8O9 — CID 158598790

IUPACtert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)cnc3ccc(CO)nc32)CC1.CCOC(=O)CNc1ccc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O5.C18H24N4O4/c1-6-28-17(25)13-21-15-7-8-16(27-5)23-18(15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-18(2,3)26-17(25)21-8-6-13(7-9-21)22-15(24)10-19-14-5-4-12(11-23)20-16(14)22/h7-8,14,21H,6,9-13H2,1-5H3,(H,22,23);4-5,10,13,23H,6-9,11H2,1-3H3
InChIKeyHVJFHWAIKJQZCW-UHFFFAOYSA-N
MW768.91 g/mol
LogP4.73
Rot. Bonds9

About tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate (PubChem CID 158598790) has the molecular formula C38H56N8O9 and a molecular weight of 768.91 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
PubChem CID158598790
Molecular FormulaC38H56N8O9
Molecular Weight768.91 g/mol
Exact Mass768.42
IUPAC Nametert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)cnc3ccc(CO)nc32)CC1.CCOC(=O)CNc1ccc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O5.C18H24N4O4/c1-6-28-17(25)13-21-15-7-8-16(27-5)23-18(15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-18(2,3)26-17(25)21-8-6-13(7-9-21)22-15(24)10-19-14-5-4-12(11-23)20-16(14)22/h7-8,14,21H,6,9-13H2,1-5H3,(H,22,23);4-5,10,13,23H,6-9,11H2,1-3H3
InChIKeyHVJFHWAIKJQZCW-UHFFFAOYSA-N
XLogP4.73
TPSA199.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate
CID 160506067
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate
CID 158661792
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
tert-butyl 4-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163381732
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 4-[(6-aminothieno[3,2-b]pyridin-7-yl)amino]piperidine-1-carboxylate
CID 86717453
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate (CID 158598790) is tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)cnc3ccc(CO)nc32)CC1.CCOC(=O)CNc1ccc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The InChIKey is HVJFHWAIKJQZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5.C18H24N4O4/c1-6-28-17(25)13-21-15-7-8-16(27-5)23-18(15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-18(2,3)26-17(25)21-8-6-13(7-9-21)22-15(24)10-19-14-5-4-12(11-23)20-16(14)22/h7-8,14,21H,6,9-13H2,1-5H3,(H,22,23);4-5,10,13,23H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate has a molecular weight of 768.91 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158598790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).