[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone

C22H35N3O — CID 72882441

IUPAC[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone
SMILESCC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@H]1N(C)C
InChIInChI=1S/C22H35N3O/c1-17(2)19-15-25(16-20(19)23(3)4)21(26)22(11-13-24(5)14-12-22)18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyWGOGTTKVXFRXOB-VQTJNVASSA-N
MW357.54 g/mol
LogP2.69
Rot. Bonds4

About [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone

[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone (PubChem CID 72882441) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone
PubChem CID72882441
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone
SMILESCC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@H]1N(C)C
InChIInChI=1S/C22H35N3O/c1-17(2)19-15-25(16-20(19)23(3)4)21(26)22(11-13-24(5)14-12-22)18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyWGOGTTKVXFRXOB-VQTJNVASSA-N
XLogP2.69
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone (CID 72882441) is [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone is CC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@H]1N(C)C.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone?
The InChIKey is WGOGTTKVXFRXOB-VQTJNVASSA-N. The full InChI is InChI=1S/C22H35N3O/c1-17(2)19-15-25(16-20(19)23(3)4)21(26)22(11-13-24(5)14-12-22)18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone?
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone has a molecular weight of 357.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone is sourced from PubChem (CID 72882441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).