tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate

C27H32N6O5 — CID 67967755

IUPACtert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(OCc3nnc4n3C=C(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)CC4)ccnc2c1
InChIInChI=1S/C27H32N6O5/c1-27(2,3)38-26(35)32-12-10-18(15-32)29-25(34)17-5-8-23-30-31-24(33(23)14-17)16-37-22-9-11-28-21-13-19(36-4)6-7-20(21)22/h6-7,9,11,13-14,18H,5,8,10,12,15-16H2,1-4H3,(H,29,34)
InChIKeyYPRNNHBPJKSZCU-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 67967755) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID67967755
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Nametert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(OCc3nnc4n3C=C(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)CC4)ccnc2c1
InChIInChI=1S/C27H32N6O5/c1-27(2,3)38-26(35)32-12-10-18(15-32)29-25(34)17-5-8-23-30-31-24(33(23)14-17)16-37-22-9-11-28-21-13-19(36-4)6-7-20(21)22/h6-7,9,11,13-14,18H,5,8,10,12,15-16H2,1-4H3,(H,29,34)
InChIKeyYPRNNHBPJKSZCU-UHFFFAOYSA-N
XLogP3.33
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate (CID 67967755) is tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate is COc1ccc2c(OCc3nnc4n3C=C(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)CC4)ccnc2c1.
What is the InChIKey of tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YPRNNHBPJKSZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-27(2,3)38-26(35)32-12-10-18(15-32)29-25(34)17-5-8-23-30-31-24(33(23)14-17)16-37-22-9-11-28-21-13-19(36-4)6-7-20(21)22/h6-7,9,11,13-14,18H,5,8,10,12,15-16H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67967755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).