9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C23H32N2O4 — CID 97133808

IUPAC9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1C
InChIInChI=1S/C23H32N2O4/c1-17-14-18(5-6-20(17)28-2)22(27)24-11-9-23(10-12-24)8-7-21(26)25(16-23)15-19-4-3-13-29-19/h5-6,14,19H,3-4,7-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyZZCSLSPYUSDWNF-IBGZPJMESA-N
MW400.52 g/mol
LogP3.03
Rot. Bonds4

About 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97133808) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97133808
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1C
InChIInChI=1S/C23H32N2O4/c1-17-14-18(5-6-20(17)28-2)22(27)24-11-9-23(10-12-24)8-7-21(26)25(16-23)15-19-4-3-13-29-19/h5-6,14,19H,3-4,7-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyZZCSLSPYUSDWNF-IBGZPJMESA-N
XLogP3.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72852626
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
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127843
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-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962
9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911101
9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97156420

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97133808) is 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is COc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1C.
What is the InChIKey of 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZZCSLSPYUSDWNF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N2O4/c1-17-14-18(5-6-20(17)28-2)22(27)24-11-9-23(10-12-24)8-7-21(26)25(16-23)15-19-4-3-13-29-19/h5-6,14,19H,3-4,7-13,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(4-methoxy-3-methylbenzoyl)-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 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97133808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).