5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one

C31H39N3O2S — CID 121305270

IUPAC5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCNCC1
InChIInChI=1S/C31H39N3O2S/c1-5-25(24-11-14-32-15-12-24)29-22(4)28-27(37-29)13-16-34(31(28)35)18-26-20(2)17-21(3)33-30(26)36-19-23-9-7-6-8-10-23/h6-10,17,24-25,32H,5,11-16,18-19H2,1-4H3
InChIKeySJBPGCIWHCAKKL-UHFFFAOYSA-N
MW517.74 g/mol
LogP6.34
Rot. Bonds8

About 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one

5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 121305270) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID121305270
Molecular FormulaC31H39N3O2S
Molecular Weight517.74 g/mol
Exact Mass517.28
IUPAC Name5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCNCC1
InChIInChI=1S/C31H39N3O2S/c1-5-25(24-11-14-32-15-12-24)29-22(4)28-27(37-29)13-16-34(31(28)35)18-26-20(2)17-21(3)33-30(26)36-19-23-9-7-6-8-10-23/h6-10,17,24-25,32H,5,11-16,18-19H2,1-4H3
InChIKeySJBPGCIWHCAKKL-UHFFFAOYSA-N
XLogP6.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.34
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-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 121305270) is 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one is CCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCNCC1.
What is the InChIKey of 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is SJBPGCIWHCAKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-5-25(24-11-14-32-15-12-24)29-22(4)28-27(37-29)13-16-34(31(28)35)18-26-20(2)17-21(3)33-30(26)36-19-23-9-7-6-8-10-23/h6-10,17,24-25,32H,5,11-16,18-19H2,1-4H3.
What are the key properties of 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one?
5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 517.74 g/mol, XLogP of 6.34, 8 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-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 121305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).