1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone

C23H30N4O2 — CID 110092810

IUPAC1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CCC(c4cc(CN(C)C)[nH]n4)CC3)coc2c1C
InChIInChI=1S/C23H30N4O2/c1-15-5-6-20-18(14-29-23(20)16(15)2)11-22(28)27-9-7-17(8-10-27)21-12-19(24-25-21)13-26(3)4/h5-6,12,14,17H,7-11,13H2,1-4H3,(H,24,25)
InChIKeyONWOBMMDEBUKEM-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone

1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone (PubChem CID 110092810) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
PubChem CID110092810
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CCC(c4cc(CN(C)C)[nH]n4)CC3)coc2c1C
InChIInChI=1S/C23H30N4O2/c1-15-5-6-20-18(14-29-23(20)16(15)2)11-22(28)27-9-7-17(8-10-27)21-12-19(24-25-21)13-26(3)4/h5-6,12,14,17H,7-11,13H2,1-4H3,(H,24,25)
InChIKeyONWOBMMDEBUKEM-UHFFFAOYSA-N
XLogP3.78
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone (CID 110092810) is 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone is Cc1ccc2c(CC(=O)N3CCC(c4cc(CN(C)C)[nH]n4)CC3)coc2c1C.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
The InChIKey is ONWOBMMDEBUKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15-5-6-20-18(14-29-23(20)16(15)2)11-22(28)27-9-7-17(8-10-27)21-12-19(24-25-21)13-26(3)4/h5-6,12,14,17H,7-11,13H2,1-4H3,(H,24,25).
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 110092810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).