2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

C31H43N3O3S — CID 126642725

IUPAC2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCc1cc(C)c(CN2CCc3sc([C@H](C)C4CCC(N5CC(OCC6CC6)C5)CC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C31H43N3O3S/c1-18-13-19(2)32-30(35)26(18)16-33-12-11-27-28(31(33)36)21(4)29(38-27)20(3)23-7-9-24(10-8-23)34-14-25(15-34)37-17-22-5-6-22/h13,20,22-25H,5-12,14-17H2,1-4H3,(H,32,35)/t20-,23?,24?/m1/s1
InChIKeyGOTHPEKFXXHOEJ-QUVATAORSA-N
MW537.77 g/mol
LogP5.33
Rot. Bonds8

About 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 126642725) has the molecular formula C31H43N3O3S and a molecular weight of 537.77 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID126642725
Molecular FormulaC31H43N3O3S
Molecular Weight537.77 g/mol
Exact Mass537.30
IUPAC Name2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCc1cc(C)c(CN2CCc3sc([C@H](C)C4CCC(N5CC(OCC6CC6)C5)CC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C31H43N3O3S/c1-18-13-19(2)32-30(35)26(18)16-33-12-11-27-28(31(33)36)21(4)29(38-27)20(3)23-7-9-24(10-8-23)34-14-25(15-34)37-17-22-5-6-22/h13,20,22-25H,5-12,14-17H2,1-4H3,(H,32,35)/t20-,23?,24?/m1/s1
InChIKeyGOTHPEKFXXHOEJ-QUVATAORSA-N
XLogP5.33
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 126642725) is 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is Cc1cc(C)c(CN2CCc3sc([C@H](C)C4CCC(N5CC(OCC6CC6)C5)CC4)c(C)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is GOTHPEKFXXHOEJ-QUVATAORSA-N. The full InChI is InChI=1S/C31H43N3O3S/c1-18-13-19(2)32-30(35)26(18)16-33-12-11-27-28(31(33)36)21(4)29(38-27)20(3)23-7-9-24(10-8-23)34-14-25(15-34)37-17-22-5-6-22/h13,20,22-25H,5-12,14-17H2,1-4H3,(H,32,35)/t20-,23?,24?/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 537.77 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126642725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).