3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H30N4O3 — CID 9324113

IUPAC3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H30N4O3/c27-20-22(7-2-1-3-8-22)23-21(28)26(20)16-25-11-9-24(10-12-25)15-17-4-5-19-18(14-17)6-13-29-19/h4-5,14H,1-3,6-13,15-16H2,(H,23,28)
InChIKeyWYXZRRYCMPJFDD-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.95
Rot. Bonds4

About 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9324113) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9324113
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H30N4O3/c27-20-22(7-2-1-3-8-22)23-21(28)26(20)16-25-11-9-24(10-12-25)15-17-4-5-19-18(14-17)6-13-29-19/h4-5,14H,1-3,6-13,15-16H2,(H,23,28)
InChIKeyWYXZRRYCMPJFDD-UHFFFAOYSA-N
XLogP1.95
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9324113) is 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is WYXZRRYCMPJFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-20-22(7-2-1-3-8-22)23-21(28)26(20)16-25-11-9-24(10-12-25)15-17-4-5-19-18(14-17)6-13-29-19/h4-5,14H,1-3,6-13,15-16H2,(H,23,28).
What are the key properties of 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 398.51 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9324113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).