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

C31H44N4O2S — CID 126642698

IUPAC5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCc1cc(C)c(CN2CCc3sc([C@H](C)C4CCC(N5CC(N6CCCC6)C5)CC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C31H44N4O2S/c1-19-15-20(2)32-30(36)26(19)18-34-14-11-27-28(31(34)37)22(4)29(38-27)21(3)23-7-9-24(10-8-23)35-16-25(17-35)33-12-5-6-13-33/h15,21,23-25H,5-14,16-18H2,1-4H3,(H,32,36)/t21-,23?,24?/m1/s1
InChIKeyAVFFKYCOFBUNJR-DNFKCEGXSA-N
MW536.79 g/mol
LogP5.00
Rot. Bonds6

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

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 126642698) has the molecular formula C31H44N4O2S and a molecular weight of 536.79 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID126642698
Molecular FormulaC31H44N4O2S
Molecular Weight536.79 g/mol
Exact Mass536.32
IUPAC Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCc1cc(C)c(CN2CCc3sc([C@H](C)C4CCC(N5CC(N6CCCC6)C5)CC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C31H44N4O2S/c1-19-15-20(2)32-30(36)26(19)18-34-14-11-27-28(31(34)37)22(4)29(38-27)21(3)23-7-9-24(10-8-23)35-16-25(17-35)33-12-5-6-13-33/h15,21,23-25H,5-14,16-18H2,1-4H3,(H,32,36)/t21-,23?,24?/m1/s1
InChIKeyAVFFKYCOFBUNJR-DNFKCEGXSA-N
XLogP5.00
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 126642698) is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-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-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one is Cc1cc(C)c(CN2CCc3sc([C@H](C)C4CCC(N5CC(N6CCCC6)C5)CC4)c(C)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is AVFFKYCOFBUNJR-DNFKCEGXSA-N. The full InChI is InChI=1S/C31H44N4O2S/c1-19-15-20(2)32-30(36)26(19)18-34-14-11-27-28(31(34)37)22(4)29(38-27)21(3)23-7-9-24(10-8-23)35-16-25(17-35)33-12-5-6-13-33/h15,21,23-25H,5-14,16-18H2,1-4H3,(H,32,36)/t21-,23?,24?/m1/s1.
What are the key properties of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 536.79 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126642698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).