N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide

C32H51ClN6O3 — CID 146448236

About N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide

N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide (PubChem CID 146448236) has the molecular formula C32H51ClN6O3 and a molecular weight of 603.25 g/mol. Its IUPAC name is N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide
• PubChem CID: 146448236
• Molecular Formula: C32H51ClN6O3
• Molecular Weight: 603.25 g/mol
• Exact Mass: 602.37
• IUPAC Name: N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide
• SMILES: CC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NNC(=O)C3CCCCCC3)CC2)CC1
• InChI: InChI=1S/C32H51ClN6O3/c1-24(2)23-39(29-14-16-36(17-15-29)25(3)40)38-20-18-37(19-21-38)32(42)30(22-26-10-12-28(33)13-11-26)34-35-31(41)27-8-6-4-5-7-9-27/h10-13,24,27,29-30,34H,4-9,14-23H2,1-3H3,(H,35,41)/t30-/m1/s1
• InChIKey: IKWPMWFFTKQDSA-SSEXGKCCSA-N
• XLogP: 3.87
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.25
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide?

The IUPAC name of N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide (CID 146448236) is N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide.

What is the SMILES notation for N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide?

The canonical SMILES for N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide is CC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NNC(=O)C3CCCCCC3)CC2)CC1.

What is the InChIKey of N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide?

The InChIKey is IKWPMWFFTKQDSA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H51ClN6O3/c1-24(2)23-39(29-14-16-36(17-15-29)25(3)40)38-20-18-37(19-21-38)32(42)30(22-26-10-12-28(33)13-11-26)34-35-31(41)27-8-6-4-5-7-9-27/h10-13,24,27,29-30,34H,4-9,14-23H2,1-3H3,(H,35,41)/t30-/m1/s1.

What are the key properties of N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide?

N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide has a molecular weight of 603.25 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide is sourced from PubChem (CID 146448236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).