(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C20H32N6O3 — CID 45361202

About (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361202) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• PubChem CID: 45361202
• Molecular Formula: C20H32N6O3
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.25
• IUPAC Name: (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• SMILES: CN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1
• InChI: InChI=1S/C20H32N6O3/c1-24-14(2-3-18(28)25-9-4-15(27)5-10-25)12-23-20(29)19-16(24)6-11-26(19)13-17-21-7-8-22-17/h7-8,14-16,19,27H,2-6,9-13H2,1H3,(H,21,22)(H,23,29)/t14-,16+,19-/m0/s1
• InChIKey: FMLYJLJZDTVBFV-GMBSWORKSA-N
• XLogP: -0.45
• TPSA: 104.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The IUPAC name of (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361202) is (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

What is the SMILES notation for (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The canonical SMILES for (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1.

What is the InChIKey of (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The InChIKey is FMLYJLJZDTVBFV-GMBSWORKSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-24-14(2-3-18(28)25-9-4-15(27)5-10-25)12-23-20(29)19-16(24)6-11-26(19)13-17-21-7-8-22-17/h7-8,14-16,19,27H,2-6,9-13H2,1H3,(H,21,22)(H,23,29)/t14-,16+,19-/m0/s1.

What are the key properties of (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 404.52 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).