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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(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
SMILESCOc1nc(C)cc(C)c1CN1CCc2sc(C(C)C3CCC(N4CC(N5CCCC5)C4)CC3)c(C)c2C1=O
InChIInChI=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
InChIKeyHWQZUDKMFOQHJD-UHFFFAOYSA-N
MW550.81 g/mol
LogP5.72
Rot. Bonds7

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 Name5-[(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 CID139556710
Molecular FormulaC32H46N4O2S
Molecular Weight550.81 g/mol
Exact Mass550.33
IUPAC Name5-[(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
SMILESCOc1nc(C)cc(C)c1CN1CCc2sc(C(C)C3CCC(N4CC(N5CCCC5)C4)CC3)c(C)c2C1=O
InChIInChI=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
InChIKeyHWQZUDKMFOQHJD-UHFFFAOYSA-N
XLogP5.72
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).

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