tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate

C26H29ClN4O5 — CID 11974448

IUPACtert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIInChI=1S/C26H29ClN4O5/c1-26(2,3)36-25(32)31-11-9-16(10-12-31)13-33-19-6-4-5-18-21(19)24(29-14-28-18)30-22-17(27)7-8-20-23(22)35-15-34-20/h4-8,14,16H,9-13,15H2,1-3H3,(H,28,29,30)
InChIKeyDBOALULLPKAIKF-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 11974448) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID11974448
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC Nametert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIInChI=1S/C26H29ClN4O5/c1-26(2,3)36-25(32)31-11-9-16(10-12-31)13-33-19-6-4-5-18-21(19)24(29-14-28-18)30-22-17(27)7-8-20-23(22)35-15-34-20/h4-8,14,16H,9-13,15H2,1-3H3,(H,28,29,30)
InChIKeyDBOALULLPKAIKF-UHFFFAOYSA-N
XLogP5.78
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
CID 126605179
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 68885631
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidine-1-carboxylate
CID 66924145
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
1-[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024251
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 11974448) is tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is DBOALULLPKAIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-26(2,3)36-25(32)31-11-9-16(10-12-31)13-33-19-6-4-5-18-21(19)24(29-14-28-18)30-22-17(27)7-8-20-23(22)35-15-34-20/h4-8,14,16H,9-13,15H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 512.99 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11974448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).