1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone

C32H43N5O — CID 59160422

About 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone

1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone (PubChem CID 59160422) has the molecular formula C32H43N5O and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone
• PubChem CID: 59160422
• Molecular Formula: C32H43N5O
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.35
• IUPAC Name: 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone
• SMILES: O=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
• InChI: InChI=1S/C32H43N5O/c38-30(20-36-9-6-24(7-10-36)12-23-4-2-1-3-5-23)37-11-8-28-29(19-37)34-22-35-31(28)33-21-32-16-25-13-26(17-32)15-27(14-25)18-32/h1-5,22,24-27H,6-21H2,(H,33,34,35)
• InChIKey: MZFKHIBFSHHEDG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone?

The IUPAC name of 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone (CID 59160422) is 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone.

What is the SMILES notation for 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone?

The canonical SMILES for 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.

What is the InChIKey of 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone?

The InChIKey is MZFKHIBFSHHEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O/c38-30(20-36-9-6-24(7-10-36)12-23-4-2-1-3-5-23)37-11-8-28-29(19-37)34-22-35-31(28)33-21-32-16-25-13-26(17-32)15-27(14-25)18-32/h1-5,22,24-27H,6-21H2,(H,33,34,35).

What are the key properties of 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone?

1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone has a molecular weight of 513.73 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-benzylpiperidin-1-yl)ethanone is sourced from PubChem (CID 59160422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).