4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one

C48H53ClN16O2 — CID 158217478

About 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one

4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one (PubChem CID 158217478) has the molecular formula C48H53ClN16O2 and a molecular weight of 921.51 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one
• PubChem CID: 158217478
• Molecular Formula: C48H53ClN16O2
• Molecular Weight: 921.51 g/mol
• Exact Mass: 920.42
• IUPAC Name: 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one
• SMILES: Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.O=C1CN(Cc2ccc(Cl)nc2)CCN1.O=C1CN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1
• InChI: InChI=1S/C24H26N8O.C14H15N5.C10H12ClN3O/c33-22-15-31(10-9-26-22)14-16-5-6-21(27-11-16)29-24-28-12-19-18-7-8-25-13-20(18)32(23(19)30-24)17-3-1-2-4-17;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9;11-9-2-1-8(5-13-9)6-14-4-3-12-10(15)7-14/h5-8,11-13,17H,1-4,9-10,14-15H2,(H,26,33)(H,27,28,29,30);5-9H,1-4H2,(H2,15,17,18);1-2,5H,3-4,6-7H2,(H,12,15)
• InChIKey: GCVKVJVKLIDZHU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 215.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.51
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one?

The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one (CID 158217478) is 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one?

The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one is Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.O=C1CN(Cc2ccc(Cl)nc2)CCN1.O=C1CN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1.

What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one?

The InChIKey is GCVKVJVKLIDZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O.C14H15N5.C10H12ClN3O/c33-22-15-31(10-9-26-22)14-16-5-6-21(27-11-16)29-24-28-12-19-18-7-8-25-13-20(18)32(23(19)30-24)17-3-1-2-4-17;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9;11-9-2-1-8(5-13-9)6-14-4-3-12-10(15)7-14/h5-8,11-13,17H,1-4,9-10,14-15H2,(H,26,33)(H,27,28,29,30);5-9H,1-4H2,(H2,15,17,18);1-2,5H,3-4,6-7H2,(H,12,15).

What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one?

4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one has a molecular weight of 921.51 g/mol, XLogP of 6.51, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-2-one is sourced from PubChem (CID 158217478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).