1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline

C25H24N6O3 — CID 90117647

IUPAC1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H24N6O3/c1-4-20-19-12-23(33-3)22(32-2)11-18(19)16(13-26-20)10-17-9-8-15-6-5-7-21(25(15)27-17)34-14-24-28-30-31-29-24/h5-9,11-13H,4,10,14H2,1-3H3,(H,28,29,30,31)
InChIKeyUEILTXJSLVJNHA-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.05
Rot. Bonds8

About 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline

1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline (PubChem CID 90117647) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
PubChem CID90117647
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H24N6O3/c1-4-20-19-12-23(33-3)22(32-2)11-18(19)16(13-26-20)10-17-9-8-15-6-5-7-21(25(15)27-17)34-14-24-28-30-31-29-24/h5-9,11-13H,4,10,14H2,1-3H3,(H,28,29,30,31)
InChIKeyUEILTXJSLVJNHA-UHFFFAOYSA-N
XLogP4.05
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline (CID 90117647) is 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline is CCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is UEILTXJSLVJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-4-20-19-12-23(33-3)22(32-2)11-18(19)16(13-26-20)10-17-9-8-15-6-5-7-21(25(15)27-17)34-14-24-28-30-31-29-24/h5-9,11-13H,4,10,14H2,1-3H3,(H,28,29,30,31).
What are the key properties of 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 456.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 90117647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).