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

C53H60ClF2N15O4 — CID 158366935

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

8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate (PubChem CID 158366935) has the molecular formula C53H60ClF2N15O4 and a molecular weight of 1044.61 g/mol. Its IUPAC name is 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate
• PubChem CID: 158366935
• Molecular Formula: C53H60ClF2N15O4
• Molecular Weight: 1044.61 g/mol
• Exact Mass: 1043.46
• IUPAC Name: 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.COC(=O)CN1CCN(c2ccc(Cl)nc2)CC1.Nc1ncc2c3ccnc(F)c3n(C3CCCC3)c2n1
• InChI: InChI=1S/C27H30FN7O2.C14H14FN5.C12H16ClN3O2/c1-37-23(36)14-17-9-12-34(13-10-17)19-6-7-22(30-15-19)32-27-31-16-21-20-8-11-29-25(28)24(20)35(26(21)33-27)18-4-2-3-5-18;15-12-11-9(5-6-17-12)10-7-18-14(16)19-13(10)20(11)8-3-1-2-4-8;1-18-12(17)9-15-4-6-16(7-5-15)10-2-3-11(13)14-8-10/h6-8,11,15-18H,2-5,9-10,12-14H2,1H3,(H,30,31,32,33);5-8H,1-4H2,(H2,16,18,19);2-3,8H,4-7,9H2,1H3
• InChIKey: GUDKKUXWSGIMRK-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 213.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.61
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate (CID 158366935) is 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate.

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

The canonical SMILES for 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.COC(=O)CN1CCN(c2ccc(Cl)nc2)CC1.Nc1ncc2c3ccnc(F)c3n(C3CCCC3)c2n1.

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

The InChIKey is GUDKKUXWSGIMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2.C14H14FN5.C12H16ClN3O2/c1-37-23(36)14-17-9-12-34(13-10-17)19-6-7-22(30-15-19)32-27-31-16-21-20-8-11-29-25(28)24(20)35(26(21)33-27)18-4-2-3-5-18;15-12-11-9(5-6-17-12)10-7-18-14(16)19-13(10)20(11)8-3-1-2-4-8;1-18-12(17)9-15-4-6-16(7-5-15)10-2-3-11(13)14-8-10/h6-8,11,15-18H,2-5,9-10,12-14H2,1H3,(H,30,31,32,33);5-8H,1-4H2,(H2,16,18,19);2-3,8H,4-7,9H2,1H3.

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

8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 1044.61 g/mol, XLogP of 9.00, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 158366935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).