(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one

C21H28N4O2 — CID 129007198

IUPAC(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
SMILESCCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2ccc3c(c2)CC(C)(C)O3)cn1
InChIInChI=1S/C21H28N4O2/c1-4-25-13-16(12-23-25)20-17(6-8-19(26)24-20)22-11-14-5-7-18-15(9-14)10-21(2,3)27-18/h5,7,9,12-13,17,20,22H,4,6,8,10-11H2,1-3H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyZMMLTWWJFNYBMS-XLIONFOSSA-N
MW368.48 g/mol
LogP2.73
Rot. Bonds5

About (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one

(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one (PubChem CID 129007198) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
PubChem CID129007198
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
SMILESCCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2ccc3c(c2)CC(C)(C)O3)cn1
InChIInChI=1S/C21H28N4O2/c1-4-25-13-16(12-23-25)20-17(6-8-19(26)24-20)22-11-14-5-7-18-15(9-14)10-21(2,3)27-18/h5,7,9,12-13,17,20,22H,4,6,8,10-11H2,1-3H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyZMMLTWWJFNYBMS-XLIONFOSSA-N
XLogP2.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-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

CID 155119708
CID 155119708
CID 165378292
CID 165378292
CID 91970746
CID 91970746
CID 24794174
CID 24794174
CID 165378340
CID 165378340
CID 130376875
CID 130376875
CID 24791791
CID 24791791
CID 53554215
CID 53554215
CID 53563684
CID 53563684
CID 53574352
CID 53574352
CID 53624928
CID 53624928
CID 56778878
CID 56778878

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one (CID 129007198) is (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one is CCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2ccc3c(c2)CC(C)(C)O3)cn1.
What is the InChIKey of (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The InChIKey is ZMMLTWWJFNYBMS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-25-13-16(12-23-25)20-17(6-8-19(26)24-20)22-11-14-5-7-18-15(9-14)10-21(2,3)27-18/h5,7,9,12-13,17,20,22H,4,6,8,10-11H2,1-3H3,(H,24,26)/t17-,20+/m1/s1.
What are the key properties of (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 129007198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).