tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C23H31N9O3 — CID 25174921

IUPACtert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)C2CCCCC21
InChIInChI=1S/C23H31N9O3/c1-23(2,3)35-22(33)30-11-10-20(18-6-4-5-7-19(18)30)32-26-12-16(27-32)14-34-17-8-9-21(24-13-17)31-15-25-28-29-31/h8-9,12-13,15,18-20H,4-7,10-11,14H2,1-3H3
InChIKeyRHJLQRWEJZHFLA-UHFFFAOYSA-N
MW481.56 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 25174921) has the molecular formula C23H31N9O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID25174921
Molecular FormulaC23H31N9O3
Molecular Weight481.56 g/mol
Exact Mass481.25
IUPAC Nametert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)C2CCCCC21
InChIInChI=1S/C23H31N9O3/c1-23(2,3)35-22(33)30-11-10-20(18-6-4-5-7-19(18)30)32-26-12-16(27-32)14-34-17-8-9-21(24-13-17)31-15-25-28-29-31/h8-9,12-13,15,18-20H,4-7,10-11,14H2,1-3H3
InChIKeyRHJLQRWEJZHFLA-UHFFFAOYSA-N
XLogP2.97
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 25174921) is tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)C2CCCCC21.
What is the InChIKey of tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is RHJLQRWEJZHFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O3/c1-23(2,3)35-22(33)30-11-10-20(18-6-4-5-7-19(18)30)32-26-12-16(27-32)14-34-17-8-9-21(24-13-17)31-15-25-28-29-31/h8-9,12-13,15,18-20H,4-7,10-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 25174921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).