(5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one

C20H26N4O2 — CID 154802647

IUPAC(5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one
SMILESCn1ccnc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C20H26N4O2/c1-20(2)11-14-10-13(4-6-16(14)26-20)12-22-15-5-7-17(25)23-18(15)19-21-8-9-24(19)3/h4,6,8-10,15,18,22H,5,7,11-12H2,1-3H3,(H,23,25)/t15-,18-/m1/s1
InChIKeyAHXZXWBZUSQFRA-CRAIPNDOSA-N
MW354.45 g/mol
LogP2.24
Rot. Bonds4

About (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one

(5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one (PubChem CID 154802647) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one
PubChem CID154802647
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one
SMILESCn1ccnc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C20H26N4O2/c1-20(2)11-14-10-13(4-6-16(14)26-20)12-22-15-5-7-17(25)23-18(15)19-21-8-9-24(19)3/h4,6,8-10,15,18,22H,5,7,11-12H2,1-3H3,(H,23,25)/t15-,18-/m1/s1
InChIKeyAHXZXWBZUSQFRA-CRAIPNDOSA-N
XLogP2.24
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one?
The IUPAC name of (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one (CID 154802647) is (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one?
The canonical SMILES for (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one is Cn1ccnc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one?
The InChIKey is AHXZXWBZUSQFRA-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-20(2)11-14-10-13(4-6-16(14)26-20)12-22-15-5-7-17(25)23-18(15)19-21-8-9-24(19)3/h4,6,8-10,15,18,22H,5,7,11-12H2,1-3H3,(H,23,25)/t15-,18-/m1/s1.
What are the key properties of (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one?
(5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one is sourced from PubChem (CID 154802647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).