[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate

C49H67N7O6 — CID 175553945

About [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate (PubChem CID 175553945) has the molecular formula C49H67N7O6 and a molecular weight of 850.12 g/mol. Its IUPAC name is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
• PubChem CID: 175553945
• Molecular Formula: C49H67N7O6
• Molecular Weight: 850.12 g/mol
• Exact Mass: 849.52
• IUPAC Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(-c3cccc(C[C@@H](C=O)NC(=O)OC(C)(C)C)c3)ccc21
• InChI: InChI=1S/C49H67N7O6/c1-9-56-43-18-15-35(34-13-10-12-33(24-34)25-36(30-57)52-47(59)62-48(3,4)5)26-39(43)41(28-49(6,7)31-61-46(58)42-14-11-19-51-53-42)45(56)40-27-38(29-50-44(40)32(2)60-8)55-22-20-54(21-23-55)37-16-17-37/h10,12-13,15,18,24,26-27,29-30,32,36-37,42,51,53H,9,11,14,16-17,19-23,25,28,31H2,1-8H3,(H,52,59)/t32-,36-,42?/m0/s1
• InChIKey: JVUNKABFUJECNT-MFZFYSABSA-N
• XLogP: 7.39
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.12
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate (CID 175553945) is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate.

What is the SMILES notation for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The canonical SMILES for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(-c3cccc(C[C@@H](C=O)NC(=O)OC(C)(C)C)c3)ccc21.

What is the InChIKey of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The InChIKey is JVUNKABFUJECNT-MFZFYSABSA-N. The full InChI is InChI=1S/C49H67N7O6/c1-9-56-43-18-15-35(34-13-10-12-33(24-34)25-36(30-57)52-47(59)62-48(3,4)5)26-39(43)41(28-49(6,7)31-61-46(58)42-14-11-19-51-53-42)45(56)40-27-38(29-50-44(40)32(2)60-8)55-22-20-54(21-23-55)37-16-17-37/h10,12-13,15,18,24,26-27,29-30,32,36-37,42,51,53H,9,11,14,16-17,19-23,25,28,31H2,1-8H3,(H,52,59)/t32-,36-,42?/m0/s1.

What are the key properties of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate has a molecular weight of 850.12 g/mol, XLogP of 7.39, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate is sourced from PubChem (CID 175553945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).