[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H50N8O4 — CID 59257947

About [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59257947) has the molecular formula C37H50N8O4 and a molecular weight of 670.86 g/mol. Its IUPAC name is [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59257947
• Molecular Formula: C37H50N8O4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.40
• IUPAC Name: [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(C)(N)CC3)CC2)cn2ccnc12
• InChI: InChI=1S/C37H50N8O4/c1-26-23-27(25-44-22-14-39-33(26)44)24-32(34(46)42-15-8-29(9-16-42)41-20-12-37(2,38)13-21-41)49-36(48)43-17-10-30(11-18-43)45-19-7-28-5-3-4-6-31(28)40-35(45)47/h3-6,14,22-23,25,29-30,32H,7-13,15-21,24,38H2,1-2H3,(H,40,47)/t32-/m1/s1
• InChIKey: FHPGUMVRBYIAPC-JGCGQSQUSA-N
• XLogP: 4.05
• TPSA: 128.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59257947) is [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(C)(N)CC3)CC2)cn2ccnc12.

What is the InChIKey of [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is FHPGUMVRBYIAPC-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H50N8O4/c1-26-23-27(25-44-22-14-39-33(26)44)24-32(34(46)42-15-8-29(9-16-42)41-20-12-37(2,38)13-21-41)49-36(48)43-17-10-30(11-18-43)45-19-7-28-5-3-4-6-31(28)40-35(45)47/h3-6,14,22-23,25,29-30,32H,7-13,15-21,24,38H2,1-2H3,(H,40,47)/t32-/m1/s1.

What are the key properties of [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 670.86 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).