2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H30N4O3 — CID 72921955

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)C3CCCCO3)CC2)CN1CCc1cnc[nH]1
InChIInChI=1S/C20H30N4O3/c25-18-4-6-20(14-24(18)9-5-16-13-21-15-22-16)7-10-23(11-8-20)19(26)17-3-1-2-12-27-17/h13,15,17H,1-12,14H2,(H,21,22)
InChIKeySVRUXRMVQLUGRF-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72921955) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72921955
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)C3CCCCO3)CC2)CN1CCc1cnc[nH]1
InChIInChI=1S/C20H30N4O3/c25-18-4-6-20(14-24(18)9-5-16-13-21-15-22-16)7-10-23(11-8-20)19(26)17-3-1-2-12-27-17/h13,15,17H,1-12,14H2,(H,21,22)
InChIKeySVRUXRMVQLUGRF-UHFFFAOYSA-N
XLogP1.75
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72921955) is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C(=O)C3CCCCO3)CC2)CN1CCc1cnc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SVRUXRMVQLUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c25-18-4-6-20(14-24(18)9-5-16-13-21-15-22-16)7-10-23(11-8-20)19(26)17-3-1-2-12-27-17/h13,15,17H,1-12,14H2,(H,21,22).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 374.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72921955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).