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

C31H39N3O2S — CID 121305273

IUPAC5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCc1cc(C)c(CN2CCc3sc(CCCC4CCNCC4)c(C)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C31H39N3O2S/c1-21-18-22(2)33-30(36-20-25-8-5-4-6-9-25)26(21)19-34-17-14-28-29(31(34)35)23(3)27(37-28)11-7-10-24-12-15-32-16-13-24/h4-6,8-9,18,24,32H,7,10-17,19-20H2,1-3H3
InChIKeyTWEAVKSHFDZROK-UHFFFAOYSA-N
MW517.74 g/mol
LogP6.17
Rot. Bonds9

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

5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 121305273) 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-(3-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-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID121305273
Molecular FormulaC31H39N3O2S
Molecular Weight517.74 g/mol
Exact Mass517.28
IUPAC Name5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCc1cc(C)c(CN2CCc3sc(CCCC4CCNCC4)c(C)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C31H39N3O2S/c1-21-18-22(2)33-30(36-20-25-8-5-4-6-9-25)26(21)19-34-17-14-28-29(31(34)35)23(3)27(37-28)11-7-10-24-12-15-32-16-13-24/h4-6,8-9,18,24,32H,7,10-17,19-20H2,1-3H3
InChIKeyTWEAVKSHFDZROK-UHFFFAOYSA-N
XLogP6.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.17
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-(3-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-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 121305273) is 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-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-(3-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-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one is Cc1cc(C)c(CN2CCc3sc(CCCC4CCNCC4)c(C)c3C2=O)c(OCc2ccccc2)n1.
What is the InChIKey of 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is TWEAVKSHFDZROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-21-18-22(2)33-30(36-20-25-8-5-4-6-9-25)26(21)19-34-17-14-28-29(31(34)35)23(3)27(37-28)11-7-10-24-12-15-32-16-13-24/h4-6,8-9,18,24,32H,7,10-17,19-20H2,1-3H3.
What are the key properties of 5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one?
5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 517.74 g/mol, XLogP of 6.17, 9 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-(3-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 121305273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).