3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C28H31N7O2 — CID 648783

IUPAC3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C28H31N7O2/c1-5-28(3,4)35-26(31-32-33-35)25(23-15-21-11-10-19(2)14-24(21)30-27(23)36)34(18-22-9-7-13-37-22)17-20-8-6-12-29-16-20/h6-16,25H,5,17-18H2,1-4H3,(H,30,36)
InChIKeyIZQUHYRUCKRFQC-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.75
Rot. Bonds9

About 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 648783) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID648783
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C28H31N7O2/c1-5-28(3,4)35-26(31-32-33-35)25(23-15-21-11-10-19(2)14-24(21)30-27(23)36)34(18-22-9-7-13-37-22)17-20-8-6-12-29-16-20/h6-16,25H,5,17-18H2,1-4H3,(H,30,36)
InChIKeyIZQUHYRUCKRFQC-UHFFFAOYSA-N
XLogP4.75
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 648783) is 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1cccnc1)Cc1ccco1.
What is the InChIKey of 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is IZQUHYRUCKRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-5-28(3,4)35-26(31-32-33-35)25(23-15-21-11-10-19(2)14-24(21)30-27(23)36)34(18-22-9-7-13-37-22)17-20-8-6-12-29-16-20/h6-16,25H,5,17-18H2,1-4H3,(H,30,36).
What are the key properties of 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 497.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 648783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).