1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

About 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 166573128) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name	1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
PubChem CID	166573128
Molecular Formula	C27H35N5O4
Molecular Weight	493.61 g/mol
Exact Mass	493.27
IUPAC Name	1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILES	C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCN(c4ccc5c(c4)CCO5)CC3)c3c2CCC3)C[C@H](C)O1
InChI	InChI=1S/C27H35N5O4/c1-18-15-31(16-19(2)36-18)27(34)26-22-4-3-5-23(22)32(28-26)17-25(33)30-11-9-29(10-12-30)21-6-7-24-20(14-21)8-13-35-24/h6-7,14,18-19H,3-5,8-13,15-17H2,1-2H3/t18-,19+
InChIKey	AVZVCFQTFWUKPW-KDURUIRLSA-N
XLogP	1.90
TPSA	80.14 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 166573128) is 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCN(c4ccc5c(c4)CCO5)CC3)c3c2CCC3)C[C@H](C)O1.

What is the InChIKey of 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The InChIKey is AVZVCFQTFWUKPW-KDURUIRLSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18-15-31(16-19(2)36-18)27(34)26-22-4-3-5-23(22)32(28-26)17-25(33)30-11-9-29(10-12-30)21-6-7-24-20(14-21)8-13-35-24/h6-7,14,18-19H,3-5,8-13,15-17H2,1-2H3/t18-,19+.

What are the key properties of 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 493.61 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 166573128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).