[4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone

C28H39N3O2 — CID 71461660

IUPAC[4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@@H](N(C)C)C4)cc3)cc2)CC1
InChIInChI=1S/C28H39N3O2/c1-22-13-18-31(19-14-22)28(32)25-7-5-23(6-8-25)24-9-11-27(12-10-24)33-20-4-16-30-17-15-26(21-30)29(2)3/h5-12,22,26H,4,13-21H2,1-3H3/t26-/m1/s1
InChIKeyBIXINFLBBLIPDC-AREMUKBSSA-N
MW449.64 g/mol
LogP4.63
Rot. Bonds8

About [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone

[4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 71461660) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID71461660
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name[4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@@H](N(C)C)C4)cc3)cc2)CC1
InChIInChI=1S/C28H39N3O2/c1-22-13-18-31(19-14-22)28(32)25-7-5-23(6-8-25)24-9-11-27(12-10-24)33-20-4-16-30-17-15-26(21-30)29(2)3/h5-12,22,26H,4,13-21H2,1-3H3/t26-/m1/s1
InChIKeyBIXINFLBBLIPDC-AREMUKBSSA-N
XLogP4.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.63
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 [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 71461660) is [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@@H](N(C)C)C4)cc3)cc2)CC1.
What is the InChIKey of [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BIXINFLBBLIPDC-AREMUKBSSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-22-13-18-31(19-14-22)28(32)25-7-5-23(6-8-25)24-9-11-27(12-10-24)33-20-4-16-30-17-15-26(21-30)29(2)3/h5-12,22,26H,4,13-21H2,1-3H3/t26-/m1/s1.
What are the key properties of [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 449.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 71461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).