3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H32N6O3 — CID 645369

IUPAC3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C26H32N6O3/c1-4-23(25-28-29-30-32(25)16-22-8-6-10-35-22)31(15-21-7-5-9-34-21)14-20-13-19-12-17(2)11-18(3)24(19)27-26(20)33/h6,8,10-13,21,23H,4-5,7,9,14-16H2,1-3H3,(H,27,33)
InChIKeyQCSSKBPCOAYSPD-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.91
Rot. Bonds9

About 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 645369) 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]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID645369
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C26H32N6O3/c1-4-23(25-28-29-30-32(25)16-22-8-6-10-35-22)31(15-21-7-5-9-34-21)14-20-13-19-12-17(2)11-18(3)24(19)27-26(20)33/h6,8,10-13,21,23H,4-5,7,9,14-16H2,1-3H3,(H,27,33)
InChIKeyQCSSKBPCOAYSPD-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 645369) is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)CC1CCCO1.
What is the InChIKey of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is QCSSKBPCOAYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-4-23(25-28-29-30-32(25)16-22-8-6-10-35-22)31(15-21-7-5-9-34-21)14-20-13-19-12-17(2)11-18(3)24(19)27-26(20)33/h6,8,10-13,21,23H,4-5,7,9,14-16H2,1-3H3,(H,27,33).
What are the key properties of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.91, 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]propyl-(oxolan-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 645369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).