4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one

C18H22N2O5 — CID 129100328

IUPAC4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one
SMILESC#Cc1cc(=O)[nH]c2cc(N[C@H](C)C(O)C(O)C(CO)OC)ccc12
InChIInChI=1S/C18H22N2O5/c1-4-11-7-16(22)20-14-8-12(5-6-13(11)14)19-10(2)17(23)18(24)15(9-21)25-3/h1,5-8,10,15,17-19,21,23-24H,9H2,2-3H3,(H,20,22)/t10-,15?,17?,18?/m1/s1
InChIKeyZMZZQVOJFDJMMK-XSVOGFJKSA-N
MW346.38 g/mol
LogP0.04
Rot. Bonds7

About 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one

4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one (PubChem CID 129100328) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one
PubChem CID129100328
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one
SMILESC#Cc1cc(=O)[nH]c2cc(N[C@H](C)C(O)C(O)C(CO)OC)ccc12
InChIInChI=1S/C18H22N2O5/c1-4-11-7-16(22)20-14-8-12(5-6-13(11)14)19-10(2)17(23)18(24)15(9-21)25-3/h1,5-8,10,15,17-19,21,23-24H,9H2,2-3H3,(H,20,22)/t10-,15?,17?,18?/m1/s1
InChIKeyZMZZQVOJFDJMMK-XSVOGFJKSA-N
XLogP0.04
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one (CID 129100328) is 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one is C#Cc1cc(=O)[nH]c2cc(N[C@H](C)C(O)C(O)C(CO)OC)ccc12.
What is the InChIKey of 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one?
The InChIKey is ZMZZQVOJFDJMMK-XSVOGFJKSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-11-7-16(22)20-14-8-12(5-6-13(11)14)19-10(2)17(23)18(24)15(9-21)25-3/h1,5-8,10,15,17-19,21,23-24H,9H2,2-3H3,(H,20,22)/t10-,15?,17?,18?/m1/s1.
What are the key properties of 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one?
4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one has a molecular weight of 346.38 g/mol, XLogP of 0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 129100328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).