N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane

C93H122Cl3N17O7 — CID 160481156

IUPACN-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane
SMILESC.C.C.C.CC(C)(C)NC(=O)N1CCN(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)C(C5=CN=CN5C)OC.CC(C)(C)OC(=O)N1CCN(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)C(C5=CN=CN5C)OC.CN1C=NC=C1C(C2=CC3=C([C@H](C4=C2C=C(C=C4)Cl)N5CCN(CC5)C(=O)NC6CCCCC6)N=CC=C3)OC
InChIInChI=1S/C31H37ClN6O2.C29H35ClN6O2.C29H34ClN5O3.4CH4/c1-36-20-33-19-27(36)30(40-2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)31(39)35-23-8-4-3-5-9-23;1-29(2,3)33-28(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(38-5)24-17-31-18-34(24)4;1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4;;;;/h6-7,10-12,17-20,23,29-30H,3-5,8-9,13-16H2,1-2H3,(H,35,39);6-10,15-18,26-27H,11-14H2,1-5H3,(H,33,37);6-10,15-18,26-27H,11-14H2,1-5H3;4*1H4/t29-,30?;2*26-,27?;;;;/m000..../s1
InChIKeyQPHXRPILZYVOTE-VYDAJMCOSA-N
MW1696.40 g/mol
LogP—
Rot. Bonds16

About N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane

N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane (PubChem CID 160481156) has the molecular formula C93H122Cl3N17O7 and a molecular weight of 1696.40 g/mol. Its IUPAC name is N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane.

Molecular Properties

Compound NameN-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane
PubChem CID160481156
Molecular FormulaC93H122Cl3N17O7
Molecular Weight1696.40 g/mol
Exact Mass1693.88
IUPAC NameN-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane
SMILESC.C.C.C.CC(C)(C)NC(=O)N1CCN(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)C(C5=CN=CN5C)OC.CC(C)(C)OC(=O)N1CCN(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)C(C5=CN=CN5C)OC.CN1C=NC=C1C(C2=CC3=C([C@H](C4=C2C=C(C=C4)Cl)N5CCN(CC5)C(=O)NC6CCCCC6)N=CC=C3)OC
InChIInChI=1S/C31H37ClN6O2.C29H35ClN6O2.C29H34ClN5O3.4CH4/c1-36-20-33-19-27(36)30(40-2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)31(39)35-23-8-4-3-5-9-23;1-29(2,3)33-28(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(38-5)24-17-31-18-34(24)4;1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4;;;;/h6-7,10-12,17-20,23,29-30H,3-5,8-9,13-16H2,1-2H3,(H,35,39);6-10,15-18,26-27H,11-14H2,1-5H3,(H,33,37);6-10,15-18,26-27H,11-14H2,1-5H3;4*1H4/t29-,30?;2*26-,27?;;;;/m000..../s1
InChIKeyQPHXRPILZYVOTE-VYDAJMCOSA-N
XLogP—
TPSA224.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms120
Complexity2610

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane?
The IUPAC name of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane (CID 160481156) is N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane.
What is the SMILES notation for N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane?
The canonical SMILES for N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane is C.C.C.C.CC(C)(C)NC(=O)N1CCN(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)C(C5=CN=CN5C)OC.CC(C)(C)OC(=O)N1CCN(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)C(C5=CN=CN5C)OC.CN1C=NC=C1C(C2=CC3=C([C@H](C4=C2C=C(C=C4)Cl)N5CCN(CC5)C(=O)NC6CCCCC6)N=CC=C3)OC.
What is the InChIKey of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane?
The InChIKey is QPHXRPILZYVOTE-VYDAJMCOSA-N. The full InChI is InChI=1S/C31H37ClN6O2.C29H35ClN6O2.C29H34ClN5O3.4CH4/c1-36-20-33-19-27(36)30(40-2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)31(39)35-23-8-4-3-5-9-23;1-29(2,3)33-28(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(38-5)24-17-31-18-34(24)4;1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4;;;;/h6-7,10-12,17-20,23,29-30H,3-5,8-9,13-16H2,1-2H3,(H,35,39);6-10,15-18,26-27H,11-14H2,1-5H3,(H,33,37);6-10,15-18,26-27H,11-14H2,1-5H3;4*1H4/t29-,30?;2*26-,27?;;;;/m000..../s1.
What are the key properties of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane?
N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane has a molecular weight of 1696.40 g/mol, XLogP of not available, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;4-[(2S)-13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane is sourced from PubChem (CID 160481156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).