tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C88H103Cl3N12O4 — CID 159029677

About tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 159029677) has the molecular formula C88H103Cl3N12O4 and a molecular weight of 1499.23 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

• Compound Name: tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• PubChem CID: 159029677
• Molecular Formula: C88H103Cl3N12O4
• Molecular Weight: 1499.23 g/mol
• Exact Mass: 1496.73
• IUPAC Name: tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• SMILES: Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)cn1.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCNCC3)c3ncccc32)cn1.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
• InChI: InChI=1S/2C31H37ClN4O2.C26H29ClN4/c1-21-19-33-20-36(21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-15-35(16-12-22)30(37)38-31(2,3)4;1-21-19-35(20-34-21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-33-29)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-18-16-31(17-30-18)13-3-4-20-14-21-15-22(27)6-7-23(21)25(19-8-11-28-12-9-19)26-24(20)5-2-10-29-26/h2*5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2,5-7,10,14-17,19,25,28H,3-4,8-9,11-13H2,1H3
• InChIKey: JUSKMXWHOXQPST-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 163.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.23
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The IUPAC name of tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 159029677) is tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

What is the SMILES notation for tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The canonical SMILES for tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)cn1.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCNCC3)c3ncccc32)cn1.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.

What is the InChIKey of tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The InChIKey is JUSKMXWHOXQPST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H37ClN4O2.C26H29ClN4/c1-21-19-33-20-36(21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-15-35(16-12-22)30(37)38-31(2,3)4;1-21-19-35(20-34-21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-33-29)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-18-16-31(17-30-18)13-3-4-20-14-21-15-22(27)6-7-23(21)25(19-8-11-28-12-9-19)26-24(20)5-2-10-29-26/h2*5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2,5-7,10,14-17,19,25,28H,3-4,8-9,11-13H2,1H3.

What are the key properties of tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 1499.23 g/mol, XLogP of 20.41, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-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-[3-(5-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 159029677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).