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

C24H29N3OS — CID 70168003

IUPAC3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3csc4ccccc34)CC1)CCCC2
InChIInChI=1S/C24H29N3OS/c1-17-19(24(28)27-12-5-4-8-23(27)25-17)11-15-26-13-9-18(10-14-26)21-16-29-22-7-3-2-6-20(21)22/h2-3,6-7,16,18H,4-5,8-15H2,1H3
InChIKeyDSHOZUCGINTQED-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.52
Rot. Bonds4

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

3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 70168003) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID70168003
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3csc4ccccc34)CC1)CCCC2
InChIInChI=1S/C24H29N3OS/c1-17-19(24(28)27-12-5-4-8-23(27)25-17)11-15-26-13-9-18(10-14-26)21-16-29-22-7-3-2-6-20(21)22/h2-3,6-7,16,18H,4-5,8-15H2,1H3
InChIKeyDSHOZUCGINTQED-UHFFFAOYSA-N
XLogP4.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 70168003) is 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(c3csc4ccccc34)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DSHOZUCGINTQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-17-19(24(28)27-12-5-4-8-23(27)25-17)11-15-26-13-9-18(10-14-26)21-16-29-22-7-3-2-6-20(21)22/h2-3,6-7,16,18H,4-5,8-15H2,1H3.
What are the key properties of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 407.58 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 70168003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).