5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

C58H73ClN16O6 — CID 157434727

About 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 157434727) has the molecular formula C58H73ClN16O6 and a molecular weight of 1125.78 g/mol. Its IUPAC name is 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 157434727
• Molecular Formula: C58H73ClN16O6
• Molecular Weight: 1125.78 g/mol
• Exact Mass: 1124.56
• IUPAC Name: 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)nc2)CC1.Cn1c(=O)ccc2c3cnc(N)nc3n(C3CCCC3)c21.Cn1c(=O)ccc2c3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n(C3CCCC3)c21
• InChI: InChI=1S/C29H36N8O3.C15H17N5O.C14H20ClN3O2/c1-29(2,3)40-28(39)36-15-13-35(14-16-36)20-9-11-23(30-17-20)32-27-31-18-22-21-10-12-24(38)34(4)26(21)37(25(22)33-27)19-7-5-6-8-19;1-19-12(21)7-6-10-11-8-17-15(16)18-13(11)20(14(10)19)9-4-2-3-5-9;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,30,31,32,33);6-9H,2-5H2,1H3,(H2,16,17,18);4-5,10H,6-9H2,1-3H3
• InChIKey: BQYSHIQXTDZBNA-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 234.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.78
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (CID 157434727) is 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)nc2)CC1.Cn1c(=O)ccc2c3cnc(N)nc3n(C3CCCC3)c21.Cn1c(=O)ccc2c3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n(C3CCCC3)c21.

What is the InChIKey of 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is BQYSHIQXTDZBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3.C15H17N5O.C14H20ClN3O2/c1-29(2,3)40-28(39)36-15-13-35(14-16-36)20-9-11-23(30-17-20)32-27-31-18-22-21-10-12-24(38)34(4)26(21)37(25(22)33-27)19-7-5-6-8-19;1-19-12(21)7-6-10-11-8-17-15(16)18-13(11)20(14(10)19)9-4-2-3-5-9;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,30,31,32,33);6-9H,2-5H2,1H3,(H2,16,17,18);4-5,10H,6-9H2,1-3H3.

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

5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1125.78 g/mol, XLogP of 9.37, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157434727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).