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

C26H26N6O3 — CID 74539937

IUPAC6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
SMILESCCCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C26H26N6O3/c1-4-6-21-20-13-24(34-3)23(33-2)12-19(20)17(14-27-21)11-18-10-9-16-7-5-8-22(26(16)28-18)35-15-25-29-31-32-30-25/h5,7-10,12-14H,4,6,11,15H2,1-3H3,(H,29,30,31,32)
InChIKeyKJNUIMPGLAXPDS-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.44
Rot. Bonds9

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

6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline (PubChem CID 74539937) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
PubChem CID74539937
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
SMILESCCCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C26H26N6O3/c1-4-6-21-20-13-24(34-3)23(33-2)12-19(20)17(14-27-21)11-18-10-9-16-7-5-8-22(26(16)28-18)35-15-25-29-31-32-30-25/h5,7-10,12-14H,4,6,11,15H2,1-3H3,(H,29,30,31,32)
InChIKeyKJNUIMPGLAXPDS-UHFFFAOYSA-N
XLogP4.44
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline (CID 74539937) is 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline is CCCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is KJNUIMPGLAXPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-4-6-21-20-13-24(34-3)23(33-2)12-19(20)17(14-27-21)11-18-10-9-16-7-5-8-22(26(16)28-18)35-15-25-29-31-32-30-25/h5,7-10,12-14H,4,6,11,15H2,1-3H3,(H,29,30,31,32).
What are the key properties of 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 470.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-propyl-4-[[8-(2H-tetrazol-5-ylmethoxy)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 74539937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).