3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C22H26N6O3 — CID 3213039

IUPAC3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCCO)C(C)c3nnnn3Cc3ccco3)cc2c1
InChIInChI=1S/C22H26N6O3/c1-15-6-7-20-17(11-15)12-18(22(30)23-20)13-27(8-4-9-29)16(2)21-24-25-26-28(21)14-19-5-3-10-31-19/h3,5-7,10-12,16,29H,4,8-9,13-14H2,1-2H3,(H,23,30)
InChIKeyLCDRZRWWYZLBIL-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.41
Rot. Bonds9

About 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3213039) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3213039
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCCO)C(C)c3nnnn3Cc3ccco3)cc2c1
InChIInChI=1S/C22H26N6O3/c1-15-6-7-20-17(11-15)12-18(22(30)23-20)13-27(8-4-9-29)16(2)21-24-25-26-28(21)14-19-5-3-10-31-19/h3,5-7,10-12,16,29H,4,8-9,13-14H2,1-2H3,(H,23,30)
InChIKeyLCDRZRWWYZLBIL-UHFFFAOYSA-N
XLogP2.41
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3213039) is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(CCCO)C(C)c3nnnn3Cc3ccco3)cc2c1.
What is the InChIKey of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is LCDRZRWWYZLBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-15-6-7-20-17(11-15)12-18(22(30)23-20)13-27(8-4-9-29)16(2)21-24-25-26-28(21)14-19-5-3-10-31-19/h3,5-7,10-12,16,29H,4,8-9,13-14H2,1-2H3,(H,23,30).
What are the key properties of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 422.49 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]ethyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3213039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).