tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate

C22H27N5O3 — CID 75437467

IUPACtert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate
SMILESCc1c(C(=O)N(CC(=O)OC(C)(C)C)C(C)C)nnn1-c1cccc2ncccc12
InChIInChI=1S/C22H27N5O3/c1-14(2)26(13-19(28)30-22(4,5)6)21(29)20-15(3)27(25-24-20)18-11-7-10-17-16(18)9-8-12-23-17/h7-12,14H,13H2,1-6H3
InChIKeyOEBMDAVQWPVQSP-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate

tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate (PubChem CID 75437467) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate
PubChem CID75437467
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nametert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate
SMILESCc1c(C(=O)N(CC(=O)OC(C)(C)C)C(C)C)nnn1-c1cccc2ncccc12
InChIInChI=1S/C22H27N5O3/c1-14(2)26(13-19(28)30-22(4,5)6)21(29)20-15(3)27(25-24-20)18-11-7-10-17-16(18)9-8-12-23-17/h7-12,14H,13H2,1-6H3
InChIKeyOEBMDAVQWPVQSP-UHFFFAOYSA-N
XLogP3.32
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate (CID 75437467) is tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate is Cc1c(C(=O)N(CC(=O)OC(C)(C)C)C(C)C)nnn1-c1cccc2ncccc12.
What is the InChIKey of tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate?
The InChIKey is OEBMDAVQWPVQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14(2)26(13-19(28)30-22(4,5)6)21(29)20-15(3)27(25-24-20)18-11-7-10-17-16(18)9-8-12-23-17/h7-12,14H,13H2,1-6H3.
What are the key properties of tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate?
tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate has a molecular weight of 409.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 75437467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).