1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one

C16H24N4O — CID 92586468

About 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one

1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 92586468) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one
• PubChem CID: 92586468
• Molecular Formula: C16H24N4O
• Molecular Weight: 288.39 g/mol
• Exact Mass: 288.20
• IUPAC Name: 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC[C@H](c2ncc3c(n2)CCNC3)C1
• InChI: InChI=1S/C16H24N4O/c1-2-4-15(21)20-8-3-5-12(11-20)16-18-10-13-9-17-7-6-14(13)19-16/h10,12,17H,2-9,11H2,1H3/t12-/m0/s1
• InChIKey: MLBLDUBTKYNPHL-LBPRGKRZSA-N
• XLogP: 1.63
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.39
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one (CID 92586468) is 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H](c2ncc3c(n2)CCNC3)C1.

What is the InChIKey of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one?

The InChIKey is MLBLDUBTKYNPHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N4O/c1-2-4-15(21)20-8-3-5-12(11-20)16-18-10-13-9-17-7-6-14(13)19-16/h10,12,17H,2-9,11H2,1H3/t12-/m0/s1.

What are the key properties of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one?

1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 288.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 92586468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).