bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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)

C126H144Cl4N24O16 — CID 158680942

About bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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)

bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 158680942) has the molecular formula C126H144Cl4N24O16 and a molecular weight of 2392.50 g/mol. Its IUPAC name is bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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: bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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: 158680942
• Molecular Formula: C126H144Cl4N24O16
• Molecular Weight: 2392.50 g/mol
• Exact Mass: 2388.99
• IUPAC Name: bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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)
• SMILES: COCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.COCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CC3)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CC3)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/2C33H37ClN6O4.2C30H35ClN6O4/c2*1-32(8-9-32)43-30(41)37-28(26-19-35-20-38(26)3)25-17-21-5-4-12-36-27(21)29(23-7-6-22(34)18-24(23)25)39-13-15-40(16-14-39)31(42)44-33(2)10-11-33;2*1-19(2)41-30(39)37-12-10-36(11-13-37)29-22-8-7-21(31)15-23(22)24(14-20-6-5-9-33-27(20)29)28(34-26(38)17-40-4)25-16-32-18-35(25)3/h2*4-7,12,17-20,28-29H,8-11,13-16H2,1-3H3,(H,37,41);2*5-9,14-16,18-19,28-29H,10-13,17H2,1-4H3,(H,34,38)/t2*28-,29+;;/m11../s1
• InChIKey: IFCRXQVJJYGQFV-HOQDHBMGSA-N
• XLogP: 19.63
• TPSA: 407.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2392.50
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 158680942) is bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.COCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CC3)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CC3)CC2)c2ccc(Cl)cc21.

What is the InChIKey of bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 IFCRXQVJJYGQFV-HOQDHBMGSA-N. The full InChI is InChI=1S/2C33H37ClN6O4.2C30H35ClN6O4/c2*1-32(8-9-32)43-30(41)37-28(26-19-35-20-38(26)3)25-17-21-5-4-12-36-27(21)29(23-7-6-22(34)18-24(23)25)39-13-15-40(16-14-39)31(42)44-33(2)10-11-33;2*1-19(2)41-30(39)37-12-10-36(11-13-37)29-22-8-7-21(31)15-23(22)24(14-20-6-5-9-33-27(20)29)28(34-26(38)17-40-4)25-16-32-18-35(25)3/h2*4-7,12,17-20,28-29H,8-11,13-16H2,1-3H3,(H,37,41);2*5-9,14-16,18-19,28-29H,10-13,17H2,1-4H3,(H,34,38)/t2*28-,29+;;/m11../s1.

What are the key properties of bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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)?

bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 2392.50 g/mol, XLogP of 19.63, 26 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(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);bis(propan-2-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 158680942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).