4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H26N4O2 — CID 97451127

IUPAC4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccnc1CN1CCC2(CC1)CN(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C20H26N4O2/c1-22-12-9-21-18(22)14-23-10-7-20(8-11-23)16-24(19(25)15-26-20)13-17-5-3-2-4-6-17/h2-6,9,12H,7-8,10-11,13-16H2,1H3
InChIKeyXSUAHQMERCMAPL-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.81
Rot. Bonds4

About 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97451127) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97451127
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccnc1CN1CCC2(CC1)CN(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C20H26N4O2/c1-22-12-9-21-18(22)14-23-10-7-20(8-11-23)16-24(19(25)15-26-20)13-17-5-3-2-4-6-17/h2-6,9,12H,7-8,10-11,13-16H2,1H3
InChIKeyXSUAHQMERCMAPL-UHFFFAOYSA-N
XLogP1.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97451127) is 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1ccnc1CN1CCC2(CC1)CN(Cc1ccccc1)C(=O)CO2.
What is the InChIKey of 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XSUAHQMERCMAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-12-9-21-18(22)14-23-10-7-20(8-11-23)16-24(19(25)15-26-20)13-17-5-3-2-4-6-17/h2-6,9,12H,7-8,10-11,13-16H2,1H3.
What are the key properties of 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 354.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97451127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).