2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C24H35N3O2 — CID 46223711

IUPAC2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCOCC2)C1=O
InChIInChI=1S/C24H35N3O2/c1-18-16-20(25-12-7-21(17-25)26-11-3-4-19(26)2)5-6-22(18)27-13-8-24(23(27)28)9-14-29-15-10-24/h5-6,16,19,21H,3-4,7-15,17H2,1-2H3/t19-,21+/m0/s1
InChIKeyMJQGUNQKTCIUEJ-PZJWPPBQSA-N
MW397.56 g/mol
LogP3.59
Rot. Bonds3

About 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 46223711) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID46223711
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCOCC2)C1=O
InChIInChI=1S/C24H35N3O2/c1-18-16-20(25-12-7-21(17-25)26-11-3-4-19(26)2)5-6-22(18)27-13-8-24(23(27)28)9-14-29-15-10-24/h5-6,16,19,21H,3-4,7-15,17H2,1-2H3/t19-,21+/m0/s1
InChIKeyMJQGUNQKTCIUEJ-PZJWPPBQSA-N
XLogP3.59
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 46223711) is 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCOCC2)C1=O.
What is the InChIKey of 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is MJQGUNQKTCIUEJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-18-16-20(25-12-7-21(17-25)26-11-3-4-19(26)2)5-6-22(18)27-13-8-24(23(27)28)9-14-29-15-10-24/h5-6,16,19,21H,3-4,7-15,17H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 397.56 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 46223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).