(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C29H34N2OS — CID 147773860

IUPAC(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CC(c3ccsc3)[C@H](CN3CCC(c4ccccc4)CC3)C2)c1C
InChIInChI=1S/C29H34N2OS/c1-21-7-6-10-27(22(21)2)29(32)31-18-26(28(19-31)25-13-16-33-20-25)17-30-14-11-24(12-15-30)23-8-4-3-5-9-23/h3-10,13,16,20,24,26,28H,11-12,14-15,17-19H2,1-2H3/t26-,28?/m1/s1
InChIKeyHGLMSQBZKWEVBL-HSLSYKTRSA-N
MW458.67 g/mol
LogP6.10
Rot. Bonds5

About (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 147773860) has the molecular formula C29H34N2OS and a molecular weight of 458.67 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID147773860
Molecular FormulaC29H34N2OS
Molecular Weight458.67 g/mol
Exact Mass458.24
IUPAC Name(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CC(c3ccsc3)[C@H](CN3CCC(c4ccccc4)CC3)C2)c1C
InChIInChI=1S/C29H34N2OS/c1-21-7-6-10-27(22(21)2)29(32)31-18-26(28(19-31)25-13-16-33-20-25)17-30-14-11-24(12-15-30)23-8-4-3-5-9-23/h3-10,13,16,20,24,26,28H,11-12,14-15,17-19H2,1-2H3/t26-,28?/m1/s1
InChIKeyHGLMSQBZKWEVBL-HSLSYKTRSA-N
XLogP6.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364808
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 142015454
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 18364882
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
CID 18364757
2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid
CID 20694255
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 70272512
3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
CID 20694462
[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 20694453

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 147773860) is (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is Cc1cccc(C(=O)N2CC(c3ccsc3)[C@H](CN3CCC(c4ccccc4)CC3)C2)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is HGLMSQBZKWEVBL-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H34N2OS/c1-21-7-6-10-27(22(21)2)29(32)31-18-26(28(19-31)25-13-16-33-20-25)17-30-14-11-24(12-15-30)23-8-4-3-5-9-23/h3-10,13,16,20,24,26,28H,11-12,14-15,17-19H2,1-2H3/t26-,28?/m1/s1.
What are the key properties of (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 458.67 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 147773860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).