tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C22H28Cl2N6O3 — CID 176924473

IUPACtert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC1c2c(OC3CCN(c4nc(Cl)nnc4Cl)CC3)ccnc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28Cl2N6O3/c1-13-17-15(8-12-30(13)21(31)33-22(2,3)4)25-9-5-16(17)32-14-6-10-29(11-7-14)19-18(23)27-28-20(24)26-19/h5,9,13-14H,6-8,10-12H2,1-4H3
InChIKeyAOEGJPJJLFCKKB-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 176924473) has the molecular formula C22H28Cl2N6O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID176924473
Molecular FormulaC22H28Cl2N6O3
Molecular Weight495.41 g/mol
Exact Mass494.16
IUPAC Nametert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC1c2c(OC3CCN(c4nc(Cl)nnc4Cl)CC3)ccnc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28Cl2N6O3/c1-13-17-15(8-12-30(13)21(31)33-22(2,3)4)25-9-5-16(17)32-14-6-10-29(11-7-14)19-18(23)27-28-20(24)26-19/h5,9,13-14H,6-8,10-12H2,1-4H3
InChIKeyAOEGJPJJLFCKKB-UHFFFAOYSA-N
XLogP4.48
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 176924473) is tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC1c2c(OC3CCN(c4nc(Cl)nnc4Cl)CC3)ccnc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is AOEGJPJJLFCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N6O3/c1-13-17-15(8-12-30(13)21(31)33-22(2,3)4)25-9-5-16(17)32-14-6-10-29(11-7-14)19-18(23)27-28-20(24)26-19/h5,9,13-14H,6-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 495.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3,6-dichloro-1,2,4-triazin-5-yl)piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 176924473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).