tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate

C30H34N6O8 — CID 69077108

IUPACtert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate
SMILESCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(OC)c(OC5CN(C(=O)OC(C)(C)C)C5)c4)c3)c2cc1OC
InChIInChI=1S/C30H34N6O8/c1-30(2,3)44-29(38)35-13-20(14-35)42-26-9-18(7-8-23(26)39-4)34-27(37)16-36-15-19(12-33-36)43-28-21-10-24(40-5)25(41-6)11-22(21)31-17-32-28/h7-12,15,17,20H,13-14,16H2,1-6H3,(H,34,37)
InChIKeyXHIGPRKUSQQZHL-UHFFFAOYSA-N
MW606.64 g/mol
LogP4.28
Rot. Bonds10

About tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate

tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate (PubChem CID 69077108) has the molecular formula C30H34N6O8 and a molecular weight of 606.64 g/mol. Its IUPAC name is tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate
PubChem CID69077108
Molecular FormulaC30H34N6O8
Molecular Weight606.64 g/mol
Exact Mass606.24
IUPAC Nametert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate
SMILESCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(OC)c(OC5CN(C(=O)OC(C)(C)C)C5)c4)c3)c2cc1OC
InChIInChI=1S/C30H34N6O8/c1-30(2,3)44-29(38)35-13-20(14-35)42-26-9-18(7-8-23(26)39-4)34-27(37)16-36-15-19(12-33-36)43-28-21-10-24(40-5)25(41-6)11-22(21)31-17-32-28/h7-12,15,17,20H,13-14,16H2,1-6H3,(H,34,37)
InChIKeyXHIGPRKUSQQZHL-UHFFFAOYSA-N
XLogP4.28
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate (CID 69077108) is tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate is COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(OC)c(OC5CN(C(=O)OC(C)(C)C)C5)c4)c3)c2cc1OC.
What is the InChIKey of tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate?
The InChIKey is XHIGPRKUSQQZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O8/c1-30(2,3)44-29(38)35-13-20(14-35)42-26-9-18(7-8-23(26)39-4)34-27(37)16-36-15-19(12-33-36)43-28-21-10-24(40-5)25(41-6)11-22(21)31-17-32-28/h7-12,15,17,20H,13-14,16H2,1-6H3,(H,34,37).
What are the key properties of tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate?
tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate has a molecular weight of 606.64 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 69077108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).