4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C18H28N6O2 — CID 134789169

About 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789169) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
• PubChem CID: 134789169
• Molecular Formula: C18H28N6O2
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.23
• IUPAC Name: 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
• SMILES: CN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCCC(O)C1
• InChI: InChI=1S/C18H28N6O2/c1-22-11-16(26)24(13-4-2-6-19-8-13)10-15-17(22)20-12-21-18(15)23-7-3-5-14(25)9-23/h12-14,19,25H,2-11H2,1H3
• InChIKey: PCNGLKFCCZIPKC-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The IUPAC name of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789169) is 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

What is the SMILES notation for 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The canonical SMILES for 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCCC(O)C1.

What is the InChIKey of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The InChIKey is PCNGLKFCCZIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-22-11-16(26)24(13-4-2-6-19-8-13)10-15-17(22)20-12-21-18(15)23-7-3-5-14(25)9-23/h12-14,19,25H,2-11H2,1H3.

What are the key properties of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 360.46 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).