3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C26H30N6O2 — CID 651236

IUPAC3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H30N6O2/c1-5-26(2,3)32-24(28-29-30-32)23(31-13-12-17-8-6-7-9-19(17)16-31)21-14-18-10-11-20(34-4)15-22(18)27-25(21)33/h6-11,14-15,23H,5,12-13,16H2,1-4H3,(H,27,33)
InChIKeyWWWIBCLGMNAXSH-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.82
Rot. Bonds6

About 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 651236) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID651236
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H30N6O2/c1-5-26(2,3)32-24(28-29-30-32)23(31-13-12-17-8-6-7-9-19(17)16-31)21-14-18-10-11-20(34-4)15-22(18)27-25(21)33/h6-11,14-15,23H,5,12-13,16H2,1-4H3,(H,27,33)
InChIKeyWWWIBCLGMNAXSH-UHFFFAOYSA-N
XLogP3.82
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 651236) is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is WWWIBCLGMNAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-5-26(2,3)32-24(28-29-30-32)23(31-13-12-17-8-6-7-9-19(17)16-31)21-14-18-10-11-20(34-4)15-22(18)27-25(21)33/h6-11,14-15,23H,5,12-13,16H2,1-4H3,(H,27,33).
What are the key properties of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 651236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).