tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate

C18H25N5O2 — CID 71972891

IUPACtert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCn1ncnc1CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)23-9-5-6-13-7-8-14(10-15(13)23)19-11-16-20-12-21-22(16)4/h7-8,10,12,19H,5-6,9,11H2,1-4H3
InChIKeyMVUVJVIFYGMRHE-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 71972891) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID71972891
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nametert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCn1ncnc1CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)23-9-5-6-13-7-8-14(10-15(13)23)19-11-16-20-12-21-22(16)4/h7-8,10,12,19H,5-6,9,11H2,1-4H3
InChIKeyMVUVJVIFYGMRHE-UHFFFAOYSA-N
XLogP3.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 71972891) is tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate is Cn1ncnc1CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MVUVJVIFYGMRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)23-9-5-6-13-7-8-14(10-15(13)23)19-11-16-20-12-21-22(16)4/h7-8,10,12,19H,5-6,9,11H2,1-4H3.
What are the key properties of tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 71972891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).