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

C25H37N3O — CID 54597066

IUPAC2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCCCC2)C1=O
InChIInChI=1S/C25H37N3O/c1-19-17-21(26-15-10-22(18-26)27-14-6-7-20(27)2)8-9-23(19)28-16-13-25(24(28)29)11-4-3-5-12-25/h8-9,17,20,22H,3-7,10-16,18H2,1-2H3/t20-,22-/m0/s1
InChIKeyCCRMMHLFCNMBRC-UNMCSNQZSA-N
MW395.59 g/mol
LogP4.75
Rot. Bonds3

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

2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 54597066) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID54597066
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCCCC2)C1=O
InChIInChI=1S/C25H37N3O/c1-19-17-21(26-15-10-22(18-26)27-14-6-7-20(27)2)8-9-23(19)28-16-13-25(24(28)29)11-4-3-5-12-25/h8-9,17,20,22H,3-7,10-16,18H2,1-2H3/t20-,22-/m0/s1
InChIKeyCCRMMHLFCNMBRC-UNMCSNQZSA-N
XLogP4.75
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one (CID 54597066) is 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCCCC2)C1=O.
What is the InChIKey of 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is CCRMMHLFCNMBRC-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H37N3O/c1-19-17-21(26-15-10-22(18-26)27-14-6-7-20(27)2)8-9-23(19)28-16-13-25(24(28)29)11-4-3-5-12-25/h8-9,17,20,22H,3-7,10-16,18H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one?
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 395.59 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 54597066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).