1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione

C30H35N3O2S — CID 67358227

About 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione

1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione (PubChem CID 67358227) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
• PubChem CID: 67358227
• Molecular Formula: C30H35N3O2S
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
• SMILES: Cc1cc(C)nc(CC2CCCCN2C(=O)CCC(=O)N2CCc3sccc3C2c2ccccc2)c1
• InChI: InChI=1S/C30H35N3O2S/c1-21-18-22(2)31-24(19-21)20-25-10-6-7-15-32(25)28(34)11-12-29(35)33-16-13-27-26(14-17-36-27)30(33)23-8-4-3-5-9-23/h3-5,8-9,14,17-19,25,30H,6-7,10-13,15-16,20H2,1-2H3
• InChIKey: WFVCOQSNQOHDNP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?

The IUPAC name of 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione (CID 67358227) is 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione.

What is the SMILES notation for 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?

The canonical SMILES for 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione is Cc1cc(C)nc(CC2CCCCN2C(=O)CCC(=O)N2CCc3sccc3C2c2ccccc2)c1.

What is the InChIKey of 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?

The InChIKey is WFVCOQSNQOHDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-21-18-22(2)31-24(19-21)20-25-10-6-7-15-32(25)28(34)11-12-29(35)33-16-13-27-26(14-17-36-27)30(33)23-8-4-3-5-9-23/h3-5,8-9,14,17-19,25,30H,6-7,10-13,15-16,20H2,1-2H3.

What are the key properties of 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?

1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione has a molecular weight of 501.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione is sourced from PubChem (CID 67358227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).