tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate

C36H47N3O4S — CID 121305346

About tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 121305346) has the molecular formula C36H47N3O4S and a molecular weight of 617.86 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 121305346
• Molecular Formula: C36H47N3O4S
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.33
• IUPAC Name: tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: CCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H47N3O4S/c1-8-28(27-14-17-38(18-15-27)35(41)43-36(5,6)7)32-25(4)31-30(44-32)16-19-39(34(31)40)21-29-23(2)20-24(3)37-33(29)42-22-26-12-10-9-11-13-26/h9-13,20,27-28H,8,14-19,21-22H2,1-7H3
• InChIKey: CONMEDUBPDGUEV-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate (CID 121305346) is tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate is CCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate?

The InChIKey is CONMEDUBPDGUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4S/c1-8-28(27-14-17-38(18-15-27)35(41)43-36(5,6)7)32-25(4)31-30(44-32)16-19-39(34(31)40)21-29-23(2)20-24(3)37-33(29)42-22-26-12-10-9-11-13-26/h9-13,20,27-28H,8,14-19,21-22H2,1-7H3.

What are the key properties of tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate?

tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 617.86 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 121305346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).