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;13-chloro-9-[3-(5-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 hydrogen

C114H136Cl4N16O4 — CID 159819344

IUPACtert-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;13-chloro-9-[3-(5-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 hydrogen
SMILESCc1cn(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.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.[H][H].[H][H]
InChIInChI=1S/2C31H37ClN4O2.2C26H29ClN4.2H2/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;1-18-16-29-17-31(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)5-2-10-30-26;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*2,5-7,10,14-17,19,25,28H,3-4,8-9,11-13H2,1H3;2*1H
InChIKeyNMAKLYFXIREIJL-UHFFFAOYSA-N
MW1936.26 g/mol
LogP26.61
Rot. Bonds20

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;13-chloro-9-[3-(5-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 hydrogen

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;13-chloro-9-[3-(5-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 hydrogen (PubChem CID 159819344) has the molecular formula C114H136Cl4N16O4 and a molecular weight of 1936.26 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;13-chloro-9-[3-(5-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 hydrogen.

Molecular Properties

Compound Nametert-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;13-chloro-9-[3-(5-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 hydrogen
PubChem CID159819344
Molecular FormulaC114H136Cl4N16O4
Molecular Weight1936.26 g/mol
Exact Mass1932.97
IUPAC Nametert-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;13-chloro-9-[3-(5-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 hydrogen
SMILESCc1cn(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.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.[H][H].[H][H]
InChIInChI=1S/2C31H37ClN4O2.2C26H29ClN4.2H2/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;1-18-16-29-17-31(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)5-2-10-30-26;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*2,5-7,10,14-17,19,25,28H,3-4,8-9,11-13H2,1H3;2*1H
InChIKeyNMAKLYFXIREIJL-UHFFFAOYSA-N
XLogP26.61
TPSA205.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.26
LogP ≤ 526.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 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;13-chloro-9-[3-(5-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 hydrogen with MolForge

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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;13-chloro-9-[3-(5-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 hydrogen?
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;13-chloro-9-[3-(5-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 hydrogen (CID 159819344) 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;13-chloro-9-[3-(5-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 hydrogen.
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;13-chloro-9-[3-(5-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 hydrogen?
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;13-chloro-9-[3-(5-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 hydrogen 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.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.[H][H].[H][H].
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;13-chloro-9-[3-(5-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 hydrogen?
The InChIKey is NMAKLYFXIREIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H37ClN4O2.2C26H29ClN4.2H2/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;1-18-16-29-17-31(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)5-2-10-30-26;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*2,5-7,10,14-17,19,25,28H,3-4,8-9,11-13H2,1H3;2*1H.
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;13-chloro-9-[3-(5-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 hydrogen?
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;13-chloro-9-[3-(5-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 hydrogen has a molecular weight of 1936.26 g/mol, XLogP of 26.61, 20 rotatable bonds, 2 hydrogen bond donors, and 18 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;13-chloro-9-[3-(5-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 hydrogen is sourced from PubChem (CID 159819344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).