3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C24H29N3O2S — CID 129186549

IUPAC3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2O
InChIInChI=1S/C24H29N3O2S/c1-16-18(24(29)27-11-3-5-21(28)23(27)25-16)9-14-26-12-7-17(8-13-26)19-4-2-6-22-20(19)10-15-30-22/h2,4,6,10,15,17,21,28H,3,5,7-9,11-14H2,1H3
InChIKeyYYHRMWYQOMFFHW-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.02
Rot. Bonds4

About 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 129186549) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID129186549
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2O
InChIInChI=1S/C24H29N3O2S/c1-16-18(24(29)27-11-3-5-21(28)23(27)25-16)9-14-26-12-7-17(8-13-26)19-4-2-6-22-20(19)10-15-30-22/h2,4,6,10,15,17,21,28H,3,5,7-9,11-14H2,1H3
InChIKeyYYHRMWYQOMFFHW-UHFFFAOYSA-N
XLogP4.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;yttrium
CID 58356964
3-[2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 51030982
3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 143787896
3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 143752867
(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid
CID 66874648
5-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 138374863
6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 15586443
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 118501854
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 154699492
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] benzoate
CID 131739632
ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate
CID 68529055
(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium
CID 172946016

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 129186549) is 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2O.
What is the InChIKey of 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YYHRMWYQOMFFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16-18(24(29)27-11-3-5-21(28)23(27)25-16)9-14-26-12-7-17(8-13-26)19-4-2-6-22-20(19)10-15-30-22/h2,4,6,10,15,17,21,28H,3,5,7-9,11-14H2,1H3.
What are the key properties of 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 129186549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).