2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

C27H37N3O4S — CID 126624088

IUPAC2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCN(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OC)CC2)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H37N3O4S/c1-6-30(20-7-10-27(11-8-20)33-13-14-34-27)26-19(4)23-22(35-26)9-12-29(25(23)31)16-21-17(2)15-18(3)28-24(21)32-5/h15,20H,6-14,16H2,1-5H3
InChIKeyLKAKFNHGJCNPPS-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.79
Rot. Bonds6

About 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 126624088) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID126624088
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCN(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OC)CC2)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H37N3O4S/c1-6-30(20-7-10-27(11-8-20)33-13-14-34-27)26-19(4)23-22(35-26)9-12-29(25(23)31)16-21-17(2)15-18(3)28-24(21)32-5/h15,20H,6-14,16H2,1-5H3
InChIKeyLKAKFNHGJCNPPS-UHFFFAOYSA-N
XLogP4.79
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)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-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 126624088) is 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is CCN(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OC)CC2)C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is LKAKFNHGJCNPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-6-30(20-7-10-27(11-8-20)33-13-14-34-27)26-19(4)23-22(35-26)9-12-29(25(23)31)16-21-17(2)15-18(3)28-24(21)32-5/h15,20H,6-14,16H2,1-5H3.
What are the key properties of 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 499.68 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126624088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).