3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one

C22H26N2O2 — CID 163958594

IUPAC3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2cc([C@H]3C[C@H]3C)ccc2[nH]c1=O
InChIInChI=1S/C22H26N2O2/c1-5-16-20(24-10-8-22(3,26-4)9-11-24)18-13-15(17-12-14(17)2)6-7-19(18)23-21(16)25/h1,6-7,13-14,17H,8-12H2,2-4H3,(H,23,25)/t14-,17+/m1/s1
InChIKeyOIZFDFPJSPGGIJ-PBHICJAKSA-N
MW350.46 g/mol
LogP3.64
Rot. Bonds3

About 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one

3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one (PubChem CID 163958594) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one
PubChem CID163958594
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2cc([C@H]3C[C@H]3C)ccc2[nH]c1=O
InChIInChI=1S/C22H26N2O2/c1-5-16-20(24-10-8-22(3,26-4)9-11-24)18-13-15(17-12-14(17)2)6-7-19(18)23-21(16)25/h1,6-7,13-14,17H,8-12H2,2-4H3,(H,23,25)/t14-,17+/m1/s1
InChIKeyOIZFDFPJSPGGIJ-PBHICJAKSA-N
XLogP3.64
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one?
The IUPAC name of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one (CID 163958594) is 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one?
The canonical SMILES for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one is C#Cc1c(N2CCC(C)(OC)CC2)c2cc([C@H]3C[C@H]3C)ccc2[nH]c1=O.
What is the InChIKey of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one?
The InChIKey is OIZFDFPJSPGGIJ-PBHICJAKSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-16-20(24-10-8-22(3,26-4)9-11-24)18-13-15(17-12-14(17)2)6-7-19(18)23-21(16)25/h1,6-7,13-14,17H,8-12H2,2-4H3,(H,23,25)/t14-,17+/m1/s1.
What are the key properties of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one?
3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one has a molecular weight of 350.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one is sourced from PubChem (CID 163958594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).