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

C24H36N4O — CID 46234703

IUPAC2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1N1CCC2(CCNCC2)C1=O
InChIInChI=1S/C24H36N4O/c1-18-16-20(26-14-7-21(17-26)27-13-3-4-19(27)2)5-6-22(18)28-15-10-24(23(28)29)8-11-25-12-9-24/h5-6,16,19,21,25H,3-4,7-15,17H2,1-2H3/t19-,21+/m1/s1
InChIKeyFWDIGXJMBTVNDB-CTNGQTDRSA-N
MW396.58 g/mol
LogP3.16
Rot. Bonds3

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

2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46234703) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46234703
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1N1CCC2(CCNCC2)C1=O
InChIInChI=1S/C24H36N4O/c1-18-16-20(26-14-7-21(17-26)27-13-3-4-19(27)2)5-6-22(18)28-15-10-24(23(28)29)8-11-25-12-9-24/h5-6,16,19,21,25H,3-4,7-15,17H2,1-2H3/t19-,21+/m1/s1
InChIKeyFWDIGXJMBTVNDB-CTNGQTDRSA-N
XLogP3.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
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-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46234703) is 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1N1CCC2(CCNCC2)C1=O.
What is the InChIKey of 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FWDIGXJMBTVNDB-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H36N4O/c1-18-16-20(26-14-7-21(17-26)27-13-3-4-19(27)2)5-6-22(18)28-15-10-24(23(28)29)8-11-25-12-9-24/h5-6,16,19,21,25H,3-4,7-15,17H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 396.58 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46234703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).