(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one

C26H41N3O2 — CID 67157390

IUPAC(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)C(C)(C)C[C@H]2CN2CCCCC2)cc1
InChIInChI=1S/C26H41N3O2/c1-21-9-7-16-28(21)17-8-18-31-24-12-10-22(11-13-24)29-23(19-26(2,3)25(29)30)20-27-14-5-4-6-15-27/h10-13,21,23H,4-9,14-20H2,1-3H3/t21?,23-/m0/s1
InChIKeyQROZUBPCGAVYPP-YANBTOMASA-N
MW427.63 g/mol
LogP4.56
Rot. Bonds8

About (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one

(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 67157390) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID67157390
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)C(C)(C)C[C@H]2CN2CCCCC2)cc1
InChIInChI=1S/C26H41N3O2/c1-21-9-7-16-28(21)17-8-18-31-24-12-10-22(11-13-24)29-23(19-26(2,3)25(29)30)20-27-14-5-4-6-15-27/h10-13,21,23H,4-9,14-20H2,1-3H3/t21?,23-/m0/s1
InChIKeyQROZUBPCGAVYPP-YANBTOMASA-N
XLogP4.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 67157390) is (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one is CC1CCCN1CCCOc1ccc(N2C(=O)C(C)(C)C[C@H]2CN2CCCCC2)cc1.
What is the InChIKey of (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is QROZUBPCGAVYPP-YANBTOMASA-N. The full InChI is InChI=1S/C26H41N3O2/c1-21-9-7-16-28(21)17-8-18-31-24-12-10-22(11-13-24)29-23(19-26(2,3)25(29)30)20-27-14-5-4-6-15-27/h10-13,21,23H,4-9,14-20H2,1-3H3/t21?,23-/m0/s1.
What are the key properties of (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 427.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 67157390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).