2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C26H39N3O2 — CID 46223243

IUPAC2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCCCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1
InChIInChI=1S/C26H39N3O2/c1-2-4-22-5-3-15-28(22)24-10-16-27(17-11-24)21-6-8-23(9-7-21)29-18-12-26(25(29)30)13-19-31-20-14-26/h6-9,22,24H,2-5,10-20H2,1H3
InChIKeyOJGZOPLXONBZSI-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.45
Rot. Bonds5

About 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 46223243) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID46223243
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCCCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1
InChIInChI=1S/C26H39N3O2/c1-2-4-22-5-3-15-28(22)24-10-16-27(17-11-24)21-6-8-23(9-7-21)29-18-12-26(25(29)30)13-19-31-20-14-26/h6-9,22,24H,2-5,10-20H2,1H3
InChIKeyOJGZOPLXONBZSI-UHFFFAOYSA-N
XLogP4.45
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.45
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-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 46223243) is 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CCCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is OJGZOPLXONBZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-2-4-22-5-3-15-28(22)24-10-16-27(17-11-24)21-6-8-23(9-7-21)29-18-12-26(25(29)30)13-19-31-20-14-26/h6-9,22,24H,2-5,10-20H2,1H3.
What are the key properties of 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 425.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 46223243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).