tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate

C46H61ClFN11O4 — CID 123885365

About tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate

tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate (PubChem CID 123885365) has the molecular formula C46H61ClFN11O4 and a molecular weight of 886.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate
• PubChem CID: 123885365
• Molecular Formula: C46H61ClFN11O4
• Molecular Weight: 886.52 g/mol
• Exact Mass: 885.46
• IUPAC Name: tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate
• SMILES: CC[C@H]1CN(c2ccc(Cl)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H37FN8O2.C16H24ClN3O2/c1-5-19-18-37(14-15-38(19)29(40)41-30(2,3)4)21-10-11-24(33-16-21)35-28-34-17-23-22-12-13-32-26(31)25(22)39(27(23)36-28)20-8-6-7-9-20;1-5-12-11-19(13-6-7-14(17)18-10-13)8-9-20(12)15(21)22-16(2,3)4/h10-13,16-17,19-20H,5-9,14-15,18H2,1-4H3,(H,33,34,35,36);6-7,10,12H,5,8-9,11H2,1-4H3/t19-;12-/m00/s1
• InChIKey: NCZCHDABFKWDKZ-XEICFRNYSA-N
• XLogP: 9.78
• TPSA: 146.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.52
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate (CID 123885365) is tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate is CC[C@H]1CN(c2ccc(Cl)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate?

The InChIKey is NCZCHDABFKWDKZ-XEICFRNYSA-N. The full InChI is InChI=1S/C30H37FN8O2.C16H24ClN3O2/c1-5-19-18-37(14-15-38(19)29(40)41-30(2,3)4)21-10-11-24(33-16-21)35-28-34-17-23-22-12-13-32-26(31)25(22)39(27(23)36-28)20-8-6-7-9-20;1-5-12-11-19(13-6-7-14(17)18-10-13)8-9-20(12)15(21)22-16(2,3)4/h10-13,16-17,19-20H,5-9,14-15,18H2,1-4H3,(H,33,34,35,36);6-7,10,12H,5,8-9,11H2,1-4H3/t19-;12-/m00/s1.

What are the key properties of tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate?

tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate has a molecular weight of 886.52 g/mol, XLogP of 9.78, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[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]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 123885365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).