2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C22H36N4O2 — CID 72852031

IUPAC2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCn1ccnc1CN1CCC2(CCC(=O)N(C3CCC(O)CC3)C2)CC1
InChIInChI=1S/C22H36N4O2/c1-2-12-25-15-11-23-20(25)16-24-13-9-22(10-14-24)8-7-21(28)26(17-22)18-3-5-19(27)6-4-18/h11,15,18-19,27H,2-10,12-14,16-17H2,1H3
InChIKeyHHKYQHWZVFKTCW-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.80
Rot. Bonds5

About 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72852031) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72852031
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCn1ccnc1CN1CCC2(CCC(=O)N(C3CCC(O)CC3)C2)CC1
InChIInChI=1S/C22H36N4O2/c1-2-12-25-15-11-23-20(25)16-24-13-9-22(10-14-24)8-7-21(28)26(17-22)18-3-5-19(27)6-4-18/h11,15,18-19,27H,2-10,12-14,16-17H2,1H3
InChIKeyHHKYQHWZVFKTCW-UHFFFAOYSA-N
XLogP2.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72852031) is 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCCn1ccnc1CN1CCC2(CCC(=O)N(C3CCC(O)CC3)C2)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HHKYQHWZVFKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-2-12-25-15-11-23-20(25)16-24-13-9-22(10-14-24)8-7-21(28)26(17-22)18-3-5-19(27)6-4-18/h11,15,18-19,27H,2-10,12-14,16-17H2,1H3.
What are the key properties of 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72852031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).