tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C40H48N14O5 — CID 159527252

IUPACtert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C21H27N7O3.C19H21N7O2/c1-21(2,3)31-20(29)26-5-4-14(10-26)15-8-17(19-22-13-23-28(19)11-15)24-18-9-16-12-30-7-6-27(16)25-18;1-2-18(27)24-4-3-13(9-24)14-7-16(19-20-12-21-26(19)10-14)22-17-8-15-11-28-6-5-25(15)23-17/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,24,25);2,7-8,10,12-13H,1,3-6,9,11H2,(H,22,23)/t14-;13-/m00/s1
InChIKeyMCNQTHDQGPPFRM-ALKXEWLGSA-N
MW804.92 g/mol
LogP4.63
Rot. Bonds7

About tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159527252) has the molecular formula C40H48N14O5 and a molecular weight of 804.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID159527252
Molecular FormulaC40H48N14O5
Molecular Weight804.92 g/mol
Exact Mass804.39
IUPAC Nametert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C21H27N7O3.C19H21N7O2/c1-21(2,3)31-20(29)26-5-4-14(10-26)15-8-17(19-22-13-23-28(19)11-15)24-18-9-16-12-30-7-6-27(16)25-18;1-2-18(27)24-4-3-13(9-24)14-7-16(19-20-12-21-26(19)10-14)22-17-8-15-11-28-6-5-25(15)23-17/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,24,25);2,7-8,10,12-13H,1,3-6,9,11H2,(H,22,23)/t14-;13-/m00/s1
InChIKeyMCNQTHDQGPPFRM-ALKXEWLGSA-N
XLogP4.63
TPSA188.39 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.92
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159527252) is tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MCNQTHDQGPPFRM-ALKXEWLGSA-N. The full InChI is InChI=1S/C21H27N7O3.C19H21N7O2/c1-21(2,3)31-20(29)26-5-4-14(10-26)15-8-17(19-22-13-23-28(19)11-15)24-18-9-16-12-30-7-6-27(16)25-18;1-2-18(27)24-4-3-13(9-24)14-7-16(19-20-12-21-26(19)10-14)22-17-8-15-11-28-6-5-25(15)23-17/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,24,25);2,7-8,10,12-13H,1,3-6,9,11H2,(H,22,23)/t14-;13-/m00/s1.
What are the key properties of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 804.92 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate;1-[(3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159527252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).