3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

C28H30N6O3 — CID 646133

IUPAC3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C28H30N6O3/c1-3-26(27-30-31-32-34(27)17-20-9-6-5-7-10-20)33(19-24-11-8-14-37-24)18-22-15-21-16-23(36-4-2)12-13-25(21)29-28(22)35/h5-16,26H,3-4,17-19H2,1-2H3,(H,29,35)
InChIKeySSOOSECFKIBWPH-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.71
Rot. Bonds11

About 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 646133) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID646133
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C28H30N6O3/c1-3-26(27-30-31-32-34(27)17-20-9-6-5-7-10-20)33(19-24-11-8-14-37-24)18-22-15-21-16-23(36-4-2)12-13-25(21)29-28(22)35/h5-16,26H,3-4,17-19H2,1-2H3,(H,29,35)
InChIKeySSOOSECFKIBWPH-UHFFFAOYSA-N
XLogP4.71
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 646133) is 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is SSOOSECFKIBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-3-26(27-30-31-32-34(27)17-20-9-6-5-7-10-20)33(19-24-11-8-14-37-24)18-22-15-21-16-23(36-4-2)12-13-25(21)29-28(22)35/h5-16,26H,3-4,17-19H2,1-2H3,(H,29,35).
What are the key properties of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 498.59 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 646133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).