tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

C23H23N5O5 — CID 156504839

IUPACtert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3ncnc(Oc4ccc5cnoc5c4)c3n2)C1
InChIInChI=1S/C23H23N5O5/c1-23(2,3)32-22(29)28-9-8-16(12-28)30-19-7-6-17-20(27-19)21(25-13-24-17)31-15-5-4-14-11-26-33-18(14)10-15/h4-7,10-11,13,16H,8-9,12H2,1-3H3
InChIKeyHQVBZLOEBFEESF-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 156504839) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID156504839
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Nametert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3ncnc(Oc4ccc5cnoc5c4)c3n2)C1
InChIInChI=1S/C23H23N5O5/c1-23(2,3)32-22(29)28-9-8-16(12-28)30-19-7-6-17-20(27-19)21(25-13-24-17)31-15-5-4-14-11-26-33-18(14)10-15/h4-7,10-11,13,16H,8-9,12H2,1-3H3
InChIKeyHQVBZLOEBFEESF-UHFFFAOYSA-N
XLogP4.35
TPSA112.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 156532159
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538234
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538203
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538332
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538220
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 156504839) is tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc3ncnc(Oc4ccc5cnoc5c4)c3n2)C1.
What is the InChIKey of tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is HQVBZLOEBFEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-23(2,3)32-22(29)28-9-8-16(12-28)30-19-7-6-17-20(27-19)21(25-13-24-17)31-15-5-4-14-11-26-33-18(14)10-15/h4-7,10-11,13,16H,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156504839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).