bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 159173249

IUPACbis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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
SMILESCc1cn(CCCC2=Cc3cccnc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCC2=Cc3cccnc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/2C31H37ClN4O2.C26H29ClN4/c2*1-21-19-35(20-34-21)14-6-8-23-17-24-7-5-13-33-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-18-16-31(17-30-18)13-3-5-20-14-21-4-2-10-29-26(21)25(19-8-11-28-12-9-19)23-7-6-22(27)15-24(20)23/h2*5,7,9-10,13,17-20,22,28H,6,8,11-12,14-16H2,1-4H3;2,4,6-7,10,14-17,19,25,28H,3,5,8-9,11-13H2,1H3
InChIKeyKLYMBILBLBPGCW-UHFFFAOYSA-N
MW1499.23 g/mol
LogP20.41
Rot. Bonds15

About bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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

bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 159173249) has the molecular formula C88H103Cl3N12O4 and a molecular weight of 1499.23 g/mol. Its IUPAC name is bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 Namebis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 CID159173249
Molecular FormulaC88H103Cl3N12O4
Molecular Weight1499.23 g/mol
Exact Mass1496.73
IUPAC Namebis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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
SMILESCc1cn(CCCC2=Cc3cccnc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCC2=Cc3cccnc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/2C31H37ClN4O2.C26H29ClN4/c2*1-21-19-35(20-34-21)14-6-8-23-17-24-7-5-13-33-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-18-16-31(17-30-18)13-3-5-20-14-21-4-2-10-29-26(21)25(19-8-11-28-12-9-19)23-7-6-22(27)15-24(20)23/h2*5,7,9-10,13,17-20,22,28H,6,8,11-12,14-16H2,1-4H3;2,4,6-7,10,14-17,19,25,28H,3,5,8-9,11-13H2,1H3
InChIKeyKLYMBILBLBPGCW-UHFFFAOYSA-N
XLogP20.41
TPSA163.24 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.23
LogP ≤ 520.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 159173249) is bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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=Cc3cccnc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCC2=Cc3cccnc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 KLYMBILBLBPGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H37ClN4O2.C26H29ClN4/c2*1-21-19-35(20-34-21)14-6-8-23-17-24-7-5-13-33-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-18-16-31(17-30-18)13-3-5-20-14-21-4-2-10-29-26(21)25(19-8-11-28-12-9-19)23-7-6-22(27)15-24(20)23/h2*5,7,9-10,13,17-20,22,28H,6,8,11-12,14-16H2,1-4H3;2,4,6-7,10,14-17,19,25,28H,3,5,8-9,11-13H2,1H3.
What are the key properties of bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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?
bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 bis(tert-butyl 4-[13-chloro-10-[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);13-chloro-10-[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 159173249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).