(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C26H34N4O2 — CID 129055606

IUPAC(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCCCCOc1ccc(N2C[C@@H]3C[C@H]2CN3[C@@H]2CCN(Cc3ccc(C)cc3)C2=O)nc1
InChIInChI=1S/C26H34N4O2/c1-3-4-13-32-23-9-10-25(27-15-23)30-18-21-14-22(30)17-29(21)24-11-12-28(26(24)31)16-20-7-5-19(2)6-8-20/h5-10,15,21-22,24H,3-4,11-14,16-18H2,1-2H3/t21-,22-,24+/m0/s1
InChIKeyDLJIZYKYDWQEPF-WPFOTENUSA-N
MW434.58 g/mol
LogP3.63
Rot. Bonds8

About (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 129055606) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID129055606
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCCCCOc1ccc(N2C[C@@H]3C[C@H]2CN3[C@@H]2CCN(Cc3ccc(C)cc3)C2=O)nc1
InChIInChI=1S/C26H34N4O2/c1-3-4-13-32-23-9-10-25(27-15-23)30-18-21-14-22(30)17-29(21)24-11-12-28(26(24)31)16-20-7-5-19(2)6-8-20/h5-10,15,21-22,24H,3-4,11-14,16-18H2,1-2H3/t21-,22-,24+/m0/s1
InChIKeyDLJIZYKYDWQEPF-WPFOTENUSA-N
XLogP3.63
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 129055606) is (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is CCCCOc1ccc(N2C[C@@H]3C[C@H]2CN3[C@@H]2CCN(Cc3ccc(C)cc3)C2=O)nc1.
What is the InChIKey of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DLJIZYKYDWQEPF-WPFOTENUSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-4-13-32-23-9-10-25(27-15-23)30-18-21-14-22(30)17-29(21)24-11-12-28(26(24)31)16-20-7-5-19(2)6-8-20/h5-10,15,21-22,24H,3-4,11-14,16-18H2,1-2H3/t21-,22-,24+/m0/s1.
What are the key properties of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 434.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 129055606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).