2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane

C24H37N3O2 — CID 91027031

IUPAC2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESCOCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3)cc2)C1
InChIInChI=1S/C24H37N3O2/c1-28-18-23-3-2-12-27(23)22-8-13-25(17-22)20-4-6-21(7-5-20)26-14-9-24(19-26)10-15-29-16-11-24/h4-7,22-23H,2-3,8-19H2,1H3
InChIKeyKJBCPMRCFLCGST-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane

2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 91027031) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID91027031
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESCOCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3)cc2)C1
InChIInChI=1S/C24H37N3O2/c1-28-18-23-3-2-12-27(23)22-8-13-25(17-22)20-4-6-21(7-5-20)26-14-9-24(19-26)10-15-29-16-11-24/h4-7,22-23H,2-3,8-19H2,1H3
InChIKeyKJBCPMRCFLCGST-UHFFFAOYSA-N
XLogP3.38
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane (CID 91027031) is 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane is COCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3)cc2)C1.
What is the InChIKey of 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is KJBCPMRCFLCGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-28-18-23-3-2-12-27(23)22-8-13-25(17-22)20-4-6-21(7-5-20)26-14-9-24(19-26)10-15-29-16-11-24/h4-7,22-23H,2-3,8-19H2,1H3.
What are the key properties of 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 399.58 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 91027031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).