5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one

C32H46N4O2S — CID 139556710

About 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one

5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 139556710) has the molecular formula C32H46N4O2S and a molecular weight of 550.81 g/mol. Its IUPAC name is 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
• PubChem CID: 139556710
• Molecular Formula: C32H46N4O2S
• Molecular Weight: 550.81 g/mol
• Exact Mass: 550.33
• IUPAC Name: 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
• SMILES: COc1nc(C)cc(C)c1CN1CCc2sc(C(C)C3CCC(N4CC(N5CCCC5)C4)CC3)c(C)c2C1=O
• InChI: InChI=1S/C32H46N4O2S/c1-20-16-21(2)33-31(38-5)27(20)19-35-15-12-28-29(32(35)37)23(4)30(39-28)22(3)24-8-10-25(11-9-24)36-17-26(18-36)34-13-6-7-14-34/h16,22,24-26H,6-15,17-19H2,1-5H3
• InChIKey: HWQZUDKMFOQHJD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?

The IUPAC name of 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 139556710) is 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?

The canonical SMILES for 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one is COc1nc(C)cc(C)c1CN1CCc2sc(C(C)C3CCC(N4CC(N5CCCC5)C4)CC3)c(C)c2C1=O.

What is the InChIKey of 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?

The InChIKey is HWQZUDKMFOQHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O2S/c1-20-16-21(2)33-31(38-5)27(20)19-35-15-12-28-29(32(35)37)23(4)30(39-28)22(3)24-8-10-25(11-9-24)36-17-26(18-36)34-13-6-7-14-34/h16,22,24-26H,6-15,17-19H2,1-5H3.

What are the key properties of 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?

5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 550.81 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 139556710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).