3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

C25H27N3OS — CID 70167034

IUPAC3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2csc3ccccc23)CC1
InChIInChI=1S/C25H27N3OS/c1-17-6-5-12-28-24(17)26-18(2)20(25(28)29)11-15-27-13-9-19(10-14-27)22-16-30-23-8-4-3-7-21(22)23/h3-8,12,16,19H,9-11,13-15H2,1-2H3
InChIKeyFPTRSBWKNGVMPB-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.95
Rot. Bonds4

About 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 70167034) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
PubChem CID70167034
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2csc3ccccc23)CC1
InChIInChI=1S/C25H27N3OS/c1-17-6-5-12-28-24(17)26-18(2)20(25(28)29)11-15-27-13-9-19(10-14-27)22-16-30-23-8-4-3-7-21(22)23/h3-8,12,16,19H,9-11,13-15H2,1-2H3
InChIKeyFPTRSBWKNGVMPB-UHFFFAOYSA-N
XLogP4.95
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.95
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]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (CID 70167034) is 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2csc3ccccc23)CC1.
What is the InChIKey of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FPTRSBWKNGVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-17-6-5-12-28-24(17)26-18(2)20(25(28)29)11-15-27-13-9-19(10-14-27)22-16-30-23-8-4-3-7-21(22)23/h3-8,12,16,19H,9-11,13-15H2,1-2H3.
What are the key properties of 3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 4.95, 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]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 70167034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).