3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C24H30N6O2 — CID 3200753

IUPAC3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C24H30N6O2/c1-6-20(22-26-27-28-30(22)24(3,4)5)29(15-19-11-8-12-32-19)14-18-13-17-10-7-9-16(2)21(17)25-23(18)31/h7-13,20H,6,14-15H2,1-5H3,(H,25,31)
InChIKeyTUMVUIMFPYEELQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.32
Rot. Bonds7

About 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3200753) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3200753
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C24H30N6O2/c1-6-20(22-26-27-28-30(22)24(3,4)5)29(15-19-11-8-12-32-19)14-18-13-17-10-7-9-16(2)21(17)25-23(18)31/h7-13,20H,6,14-15H2,1-5H3,(H,25,31)
InChIKeyTUMVUIMFPYEELQ-UHFFFAOYSA-N
XLogP4.32
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 3200753) is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is TUMVUIMFPYEELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-6-20(22-26-27-28-30(22)24(3,4)5)29(15-19-11-8-12-32-19)14-18-13-17-10-7-9-16(2)21(17)25-23(18)31/h7-13,20H,6,14-15H2,1-5H3,(H,25,31).
What are the key properties of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 434.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).