[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C22H31N3O3 — CID 92628839

IUPAC[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCc1ccc([C@@]2(O)CCN(C(=O)C3CN(C(=O)C4CCN(C)CC4)C3)C2)cc1
InChIInChI=1S/C22H31N3O3/c1-16-3-5-19(6-4-16)22(28)9-12-24(15-22)21(27)18-13-25(14-18)20(26)17-7-10-23(2)11-8-17/h3-6,17-18,28H,7-15H2,1-2H3/t22-/m1/s1
InChIKeyOJIPOEMRXQYKNH-JOCHJYFZSA-N
MW385.51 g/mol
LogP1.22
Rot. Bonds3

About [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 92628839) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID92628839
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCc1ccc([C@@]2(O)CCN(C(=O)C3CN(C(=O)C4CCN(C)CC4)C3)C2)cc1
InChIInChI=1S/C22H31N3O3/c1-16-3-5-19(6-4-16)22(28)9-12-24(15-22)21(27)18-13-25(14-18)20(26)17-7-10-23(2)11-8-17/h3-6,17-18,28H,7-15H2,1-2H3/t22-/m1/s1
InChIKeyOJIPOEMRXQYKNH-JOCHJYFZSA-N
XLogP1.22
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 92628839) is [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone is Cc1ccc([C@@]2(O)CCN(C(=O)C3CN(C(=O)C4CCN(C)CC4)C3)C2)cc1.
What is the InChIKey of [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is OJIPOEMRXQYKNH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16-3-5-19(6-4-16)22(28)9-12-24(15-22)21(27)18-13-25(14-18)20(26)17-7-10-23(2)11-8-17/h3-6,17-18,28H,7-15H2,1-2H3/t22-/m1/s1.
What are the key properties of [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 92628839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).