9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H34N4O3 — CID 72896634

IUPAC9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nccn1CCCC(=O)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C22H34N4O3/c1-18-23-10-14-24(18)11-2-5-20(27)25-12-8-22(9-13-25)7-6-21(28)26(17-22)16-19-4-3-15-29-19/h10,14,19H,2-9,11-13,15-17H2,1H3
InChIKeyPKMUEZFULQKUGX-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.38
Rot. Bonds6

About 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72896634) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72896634
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nccn1CCCC(=O)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C22H34N4O3/c1-18-23-10-14-24(18)11-2-5-20(27)25-12-8-22(9-13-25)7-6-21(28)26(17-22)16-19-4-3-15-29-19/h10,14,19H,2-9,11-13,15-17H2,1H3
InChIKeyPKMUEZFULQKUGX-UHFFFAOYSA-N
XLogP2.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72896634) is 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1nccn1CCCC(=O)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1.
What is the InChIKey of 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PKMUEZFULQKUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-18-23-10-14-24(18)11-2-5-20(27)25-12-8-22(9-13-25)7-6-21(28)26(17-22)16-19-4-3-15-29-19/h10,14,19H,2-9,11-13,15-17H2,1H3.
What are the key properties of 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.54 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72896634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).