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

C21H32N4O3S — CID 75111970

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

2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 75111970) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• PubChem CID: 75111970
• Molecular Formula: C21H32N4O3S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.22
• IUPAC Name: 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• SMILES: CN1C(CCC(=O)N2CCC(O)CC2)CNC(=O)C2C1CCN2Cc1cccs1
• InChI: InChI=1S/C21H32N4O3S/c1-23-15(4-5-19(27)24-9-6-16(26)7-10-24)13-22-21(28)20-18(23)8-11-25(20)14-17-3-2-12-29-17/h2-3,12,15-16,18,20,26H,4-11,13-14H2,1H3,(H,22,28)
• InChIKey: DXNFUTUVTZLCPU-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 75111970) is 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

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

The canonical SMILES for 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1C(CCC(=O)N2CCC(O)CC2)CNC(=O)C2C1CCN2Cc1cccs1.

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

The InChIKey is DXNFUTUVTZLCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-23-15(4-5-19(27)24-9-6-16(26)7-10-24)13-22-21(28)20-18(23)8-11-25(20)14-17-3-2-12-29-17/h2-3,12,15-16,18,20,26H,4-11,13-14H2,1H3,(H,22,28).

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

2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 420.58 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 75111970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).