3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C26H32N6O3 — CID 646349

IUPAC3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(CC3CCCO3)C(c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12
InChIInChI=1S/C26H32N6O3/c1-17(2)24(25-28-29-30-32(25)16-22-10-6-12-35-22)31(15-21-9-5-11-34-21)14-20-13-19-8-4-7-18(3)23(19)27-26(20)33/h4,6-8,10,12-13,17,21,24H,5,9,11,14-16H2,1-3H3,(H,27,33)
InChIKeyLRBIOTSODMGLHL-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.84
Rot. Bonds9

About 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 646349) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID646349
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(CC3CCCO3)C(c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12
InChIInChI=1S/C26H32N6O3/c1-17(2)24(25-28-29-30-32(25)16-22-10-6-12-35-22)31(15-21-9-5-11-34-21)14-20-13-19-8-4-7-18(3)23(19)27-26(20)33/h4,6-8,10,12-13,17,21,24H,5,9,11,14-16H2,1-3H3,(H,27,33)
InChIKeyLRBIOTSODMGLHL-UHFFFAOYSA-N
XLogP3.84
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
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]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 646349) is 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(CC3CCCO3)C(c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12.
What is the InChIKey of 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is LRBIOTSODMGLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17(2)24(25-28-29-30-32(25)16-22-10-6-12-35-22)31(15-21-9-5-11-34-21)14-20-13-19-8-4-7-18(3)23(19)27-26(20)33/h4,6-8,10,12-13,17,21,24H,5,9,11,14-16H2,1-3H3,(H,27,33).
What are the key properties of 3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 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]-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).