2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one

C98H106N14O11S — CID 165102717

IUPAC2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(C)(C)O)ccc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(C)O)ccc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(O)C3CC3)ccc2CC1=O.C#CC1=C(N2CCC(c3nccs3)C2)c2ncccc2CC1=O.C#CC1=C(N2CC[C@H](n3cncn3)C2)c2ncccc2CC1=O
InChIInChI=1S/C22H26N2O3.C21H26N2O3.C20H24N2O3.C18H15N3OS.C17H15N5O/c1-4-16-18(25)13-15-7-8-17(21(26)14-5-6-14)23-19(15)20(16)24-11-9-22(2,27-3)10-12-24;1-6-15-16(24)13-14-7-8-17(20(2,3)25)22-18(14)19(15)23-11-9-21(4,26-5)10-12-23;1-5-15-17(24)12-14-6-7-16(13(2)23)21-18(14)19(15)22-10-8-20(3,25-4)9-11-22;1-2-14-15(22)10-12-4-3-6-19-16(12)17(14)21-8-5-13(11-21)18-20-7-9-23-18;1-2-14-15(23)8-12-4-3-6-19-16(12)17(14)21-7-5-13(9-21)22-11-18-10-20-22/h1,7-8,14,21,26H,5-6,9-13H2,2-3H3;1,7-8,25H,9-13H2,2-5H3;1,6-7,13,23H,8-12H2,2-4H3;1,3-4,6-7,9,13H,5,8,10-11H2;1,3-4,6,10-11,13H,5,7-9H2/t;;;;13-/m....0/s1
InChIKeyYPMAUMCEFWNKLR-GGVKEFNHSA-N
MW1688.08 g/mol
LogP10.47
Rot. Bonds14

About 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one

2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one (PubChem CID 165102717) has the molecular formula C98H106N14O11S and a molecular weight of 1688.08 g/mol. Its IUPAC name is 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one.

Molecular Properties

Compound Name2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one
PubChem CID165102717
Molecular FormulaC98H106N14O11S
Molecular Weight1688.08 g/mol
Exact Mass1686.79
IUPAC Name2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(C)(C)O)ccc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(C)O)ccc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(O)C3CC3)ccc2CC1=O.C#CC1=C(N2CCC(c3nccs3)C2)c2ncccc2CC1=O.C#CC1=C(N2CC[C@H](n3cncn3)C2)c2ncccc2CC1=O
InChIInChI=1S/C22H26N2O3.C21H26N2O3.C20H24N2O3.C18H15N3OS.C17H15N5O/c1-4-16-18(25)13-15-7-8-17(21(26)14-5-6-14)23-19(15)20(16)24-11-9-22(2,27-3)10-12-24;1-6-15-16(24)13-14-7-8-17(20(2,3)25)22-18(14)19(15)23-11-9-21(4,26-5)10-12-23;1-5-15-17(24)12-14-6-7-16(13(2)23)21-18(14)19(15)22-10-8-20(3,25-4)9-11-22;1-2-14-15(22)10-12-4-3-6-19-16(12)17(14)21-8-5-13(11-21)18-20-7-9-23-18;1-2-14-15(23)8-12-4-3-6-19-16(12)17(14)21-7-5-13(9-21)22-11-18-10-20-22/h1,7-8,14,21,26H,5-6,9-13H2,2-3H3;1,7-8,25H,9-13H2,2-5H3;1,6-7,13,23H,8-12H2,2-4H3;1,3-4,6-7,9,13H,5,8,10-11H2;1,3-4,6,10-11,13H,5,7-9H2/t;;;;13-/m....0/s1
InChIKeyYPMAUMCEFWNKLR-GGVKEFNHSA-N
XLogP10.47
TPSA297.98 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.08
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one
CID 159438873

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one?
The IUPAC name of 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one (CID 165102717) is 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one.
What is the SMILES notation for 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one?
The canonical SMILES for 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one is C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(C)(C)O)ccc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(C)O)ccc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(O)C3CC3)ccc2CC1=O.C#CC1=C(N2CCC(c3nccs3)C2)c2ncccc2CC1=O.C#CC1=C(N2CC[C@H](n3cncn3)C2)c2ncccc2CC1=O.
What is the InChIKey of 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one?
The InChIKey is YPMAUMCEFWNKLR-GGVKEFNHSA-N. The full InChI is InChI=1S/C22H26N2O3.C21H26N2O3.C20H24N2O3.C18H15N3OS.C17H15N5O/c1-4-16-18(25)13-15-7-8-17(21(26)14-5-6-14)23-19(15)20(16)24-11-9-22(2,27-3)10-12-24;1-6-15-16(24)13-14-7-8-17(20(2,3)25)22-18(14)19(15)23-11-9-21(4,26-5)10-12-23;1-5-15-17(24)12-14-6-7-16(13(2)23)21-18(14)19(15)22-10-8-20(3,25-4)9-11-22;1-2-14-15(22)10-12-4-3-6-19-16(12)17(14)21-8-5-13(11-21)18-20-7-9-23-18;1-2-14-15(23)8-12-4-3-6-19-16(12)17(14)21-7-5-13(9-21)22-11-18-10-20-22/h1,7-8,14,21,26H,5-6,9-13H2,2-3H3;1,7-8,25H,9-13H2,2-5H3;1,6-7,13,23H,8-12H2,2-4H3;1,3-4,6-7,9,13H,5,8,10-11H2;1,3-4,6,10-11,13H,5,7-9H2/t;;;;13-/m....0/s1.
What are the key properties of 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one?
2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one has a molecular weight of 1688.08 g/mol, XLogP of 10.47, 14 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(hydroxy)methyl]-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(1-hydroxyethyl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-2-(2-hydroxypropan-2-yl)-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one;7-ethynyl-8-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-5H-quinolin-6-one;7-ethynyl-8-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-5H-quinolin-6-one is sourced from PubChem (CID 165102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).