9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H30N4O3 — CID 97137793

IUPAC9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCc1ncc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)cn1
InChIInChI=1S/C21H30N4O3/c1-2-18-22-12-16(13-23-18)20(27)24-9-7-21(8-10-24)6-5-19(26)25(15-21)14-17-4-3-11-28-17/h12-13,17H,2-11,14-15H2,1H3/t17-/m1/s1
InChIKeyMGRKCRGAUXHUTM-QGZVFWFLSA-N
MW386.50 g/mol
LogP2.06
Rot. Bonds4

About 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97137793) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97137793
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCc1ncc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)cn1
InChIInChI=1S/C21H30N4O3/c1-2-18-22-12-16(13-23-18)20(27)24-9-7-21(8-10-24)6-5-19(26)25(15-21)14-17-4-3-11-28-17/h12-13,17H,2-11,14-15H2,1H3/t17-/m1/s1
InChIKeyMGRKCRGAUXHUTM-QGZVFWFLSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127843
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911101
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695
9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97133808
9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97156420
9-(4-methyl-1H-pyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139222
2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97155032
9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97137793) is 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCc1ncc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)cn1.
What is the InChIKey of 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MGRKCRGAUXHUTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-18-22-12-16(13-23-18)20(27)24-9-7-21(8-10-24)6-5-19(26)25(15-21)14-17-4-3-11-28-17/h12-13,17H,2-11,14-15H2,1H3/t17-/m1/s1.
What are the key properties of 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97137793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).