tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane

C80H97Cl3N6O9 — CID 157307251

About tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane

tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane (PubChem CID 157307251) has the molecular formula C80H97Cl3N6O9 and a molecular weight of 1393.05 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
• PubChem CID: 157307251
• Molecular Formula: C80H97Cl3N6O9
• Molecular Weight: 1393.05 g/mol
• Exact Mass: 1390.64
• IUPAC Name: tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCO)c3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cccnc32)CC1.CCO/C=C/C1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
• InChI: InChI=1S/C28H33ClN2O3.C26H31ClN2O3.C25H29ClN2O3.CH4/c1-5-33-16-12-20-17-21-18-22(29)8-9-23(21)25(26-24(20)7-6-13-30-26)19-10-14-31(15-11-19)27(32)34-28(2,3)4;1-26(2,3)32-25(31)29-12-8-17(9-13-29)23-21-7-6-20(27)16-19(21)15-18(10-14-30)22-5-4-11-28-24(22)23;1-25(2,3)31-24(30)28-11-8-16(9-12-28)22-20-7-6-19(26)14-17(20)13-18(15-29)21-5-4-10-27-23(21)22;/h6-9,12-13,16-19,25H,5,10-11,14-15H2,1-4H3;4-7,11,15-17,23,30H,8-10,12-14H2,1-3H3;4-7,10,13-14,16,22,29H,8-9,11-12,15H2,1-3H3;1H4/b16-12+
• InChIKey: BCPYFUTZKDTTJV-SYBKDYESSA-N
• XLogP: 18.67
• TPSA: 176.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.05
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

The IUPAC name of tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane (CID 157307251) is tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane.

What is the SMILES notation for tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

The canonical SMILES for tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCO)c3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cccnc32)CC1.CCO/C=C/C1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.

What is the InChIKey of tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

The InChIKey is BCPYFUTZKDTTJV-SYBKDYESSA-N. The full InChI is InChI=1S/C28H33ClN2O3.C26H31ClN2O3.C25H29ClN2O3.CH4/c1-5-33-16-12-20-17-21-18-22(29)8-9-23(21)25(26-24(20)7-6-13-30-26)19-10-14-31(15-11-19)27(32)34-28(2,3)4;1-26(2,3)32-25(31)29-12-8-17(9-13-29)23-21-7-6-20(27)16-19(21)15-18(10-14-30)22-5-4-11-28-24(22)23;1-25(2,3)31-24(30)28-11-8-16(9-12-28)22-20-7-6-19(26)14-17(20)13-18(15-29)21-5-4-10-27-23(21)22;/h6-9,12-13,16-19,25H,5,10-11,14-15H2,1-4H3;4-7,11,15-17,23,30H,8-10,12-14H2,1-3H3;4-7,10,13-14,16,22,29H,8-9,11-12,15H2,1-3H3;1H4/b16-12+;;;.

What are the key properties of tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane has a molecular weight of 1393.05 g/mol, XLogP of 18.67, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane is sourced from PubChem (CID 157307251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).