9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

C19H29N5O2 — CID 72900942

IUPAC9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CCC(N2CC3(CCC2=O)CCN(C(=O)Cn2ccnc2)CC3)C1
InChIInChI=1S/C19H29N5O2/c1-21-8-3-16(12-21)24-14-19(4-2-17(24)25)5-9-23(10-6-19)18(26)13-22-11-7-20-15-22/h7,11,15-16H,2-6,8-10,12-14H2,1H3
InChIKeyFHAFZZDZZJYSEJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.82
Rot. Bonds3

About 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72900942) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72900942
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CCC(N2CC3(CCC2=O)CCN(C(=O)Cn2ccnc2)CC3)C1
InChIInChI=1S/C19H29N5O2/c1-21-8-3-16(12-21)24-14-19(4-2-17(24)25)5-9-23(10-6-19)18(26)13-22-11-7-20-15-22/h7,11,15-16H,2-6,8-10,12-14H2,1H3
InChIKeyFHAFZZDZZJYSEJ-UHFFFAOYSA-N
XLogP0.82
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72900942) is 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one is CN1CCC(N2CC3(CCC2=O)CCN(C(=O)Cn2ccnc2)CC3)C1.
What is the InChIKey of 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FHAFZZDZZJYSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-21-8-3-16(12-21)24-14-19(4-2-17(24)25)5-9-23(10-6-19)18(26)13-22-11-7-20-15-22/h7,11,15-16H,2-6,8-10,12-14H2,1H3.
What are the key properties of 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 359.47 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-imidazol-1-ylacetyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72900942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).