9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C22H32N4O3 — CID 97127843

IUPAC9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN(C)c1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cn1
InChIInChI=1S/C22H32N4O3/c1-24(2)19-6-5-17(14-23-19)21(28)25-11-9-22(10-12-25)8-7-20(27)26(16-22)15-18-4-3-13-29-18/h5-6,14,18H,3-4,7-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyQEJAXAKIHMQGDT-SFHVURJKSA-N
MW400.52 g/mol
LogP2.17
Rot. Bonds4

About 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97127843) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97127843
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN(C)c1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cn1
InChIInChI=1S/C22H32N4O3/c1-24(2)19-6-5-17(14-23-19)21(28)25-11-9-22(10-12-25)8-7-20(27)26(16-22)15-18-4-3-13-29-18/h5-6,14,18H,3-4,7-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyQEJAXAKIHMQGDT-SFHVURJKSA-N
XLogP2.17
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911101
9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97133808
2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97155032
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
9-(2-hydroxy-4-methylbenzoyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97120358
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962
9-(4-methyl-1H-pyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139222

Frequently Asked Questions

What is the IUPAC name of 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97127843) is 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is CN(C)c1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cn1.
What is the InChIKey of 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QEJAXAKIHMQGDT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-24(2)19-6-5-17(14-23-19)21(28)25-11-9-22(10-12-25)8-7-20(27)26(16-22)15-18-4-3-13-29-18/h5-6,14,18H,3-4,7-13,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 400.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97127843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).