[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[(2S)-13-chloro-10-[(R)-[(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 71043773

About [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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 71043773) 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-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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: 71043773
• Molecular Formula: C37H46ClN7O6
• Molecular Weight: 720.27 g/mol
• Exact Mass: 719.32
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[(2S)-13-chloro-10-[(R)-[(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
• SMILES: COCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: 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)/t33-,34+/m1/s1
• InChIKey: HGABJGSQDXMZMH-NOCHOARKSA-N
• XLogP: 5.07
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.27
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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 71043773) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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)N[C@H](C1=Cc2cccnc2[C@@H](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-[(2S)-13-chloro-10-[(R)-[(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-NOCHOARKSA-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)/t33-,34+/m1/s1.

What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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-[(2S)-13-chloro-10-[(R)-[(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 71043773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).