[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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

C37H46ClN7O6 — CID 11227908

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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
SMILESCOCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C37H46ClN7O6/c1-37(2,3)51-36(48)44-13-10-26(11-14-44)50-35(47)45-17-15-43(16-18-45)34-27-9-8-25(38)20-28(27)29(19-24-7-6-12-40-32(24)34)33(41-31(46)22-49-5)30-21-39-23-42(30)4/h6-9,12,19-21,23,26,33-34H,10-11,13-18,22H2,1-5H3,(H,41,46)
InChIKeyHGABJGSQDXMZMH-UHFFFAOYSA-N
MW720.27 g/mol
LogP5.07
Rot. Bonds7

About [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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 (PubChem CID 11227908) has the molecular formula C37H46ClN7O6 and a molecular weight of 720.27 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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
PubChem CID11227908
Molecular FormulaC37H46ClN7O6
Molecular Weight720.27 g/mol
Exact Mass719.32
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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
SMILESCOCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C37H46ClN7O6/c1-37(2,3)51-36(48)44-13-10-26(11-14-44)50-35(47)45-17-15-43(16-18-45)34-27-9-8-25(38)20-28(27)29(19-24-7-6-12-40-32(24)34)33(41-31(46)22-49-5)30-21-39-23-42(30)4/h6-9,12,19-21,23,26,33-34H,10-11,13-18,22H2,1-5H3,(H,41,46)
InChIKeyHGABJGSQDXMZMH-UHFFFAOYSA-N
XLogP5.07
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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 (CID 11227908) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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 is COCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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?
The InChIKey is HGABJGSQDXMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN7O6/c1-37(2,3)51-36(48)44-13-10-26(11-14-44)50-35(47)45-17-15-43(16-18-45)34-27-9-8-25(38)20-28(27)29(19-24-7-6-12-40-32(24)34)33(41-31(46)22-49-5)30-21-39-23-42(30)4/h6-9,12,19-21,23,26,33-34H,10-11,13-18,22H2,1-5H3,(H,41,46).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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?
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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 has a molecular weight of 720.27 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(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 is sourced from PubChem (CID 11227908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).