1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide

C83H94ClN25O10 — CID 90788002

About 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide

1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide (PubChem CID 90788002) has the molecular formula C83H94ClN25O10 and a molecular weight of 1637.28 g/mol. Its IUPAC name is 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 90788002
• Molecular Formula: C83H94ClN25O10
• Molecular Weight: 1637.28 g/mol
• Exact Mass: 1635.73
• IUPAC Name: 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide
• SMILES: CNC(=O)c1nc(NC(=O)CCNCCCN2CCN(CCCNc3ccc4ccn5c6ccccc6c(=O)c3c45)CC2)cn1C.Cc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(C(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7cn(C)c(C(=O)Nc8cn(C)c(C(=O)NCCCN(C)C)n8)n7)n6)n5)cc43)cc2c1
• InChI: InChI=1S/C49H51ClN16O7.C34H43N9O3/c1-25-9-12-31-27(15-25)17-32(52-31)49(73)66-20-28(19-50)39-30-16-26(10-11-29(30)34(67)18-33(39)66)44(68)57-35-21-63(5)41(54-35)46(70)59-37-23-65(7)43(56-37)48(72)60-38-24-64(6)42(55-38)47(71)58-36-22-62(4)40(53-36)45(69)51-13-8-14-61(2)3;1-35-34(46)33-39-28(23-40(33)2)38-29(44)11-15-36-13-5-16-41-19-21-42(22-20-41)17-6-14-37-26-10-9-24-12-18-43-27-8-4-3-7-25(27)32(45)30(26)31(24)43/h9-12,15-18,21-24,28,52,67H,8,13-14,19-20H2,1-7H3,(H,51,69)(H,57,68)(H,58,71)(H,59,70)(H,60,72);3-4,7-10,12,18,23,36-37H,5-6,11,13-17,19-22H2,1-2H3,(H,35,46)(H,38,44)
• InChIKey: OFRPFLDZLDORRR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 404.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1637.28
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide (CID 90788002) is 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide is CNC(=O)c1nc(NC(=O)CCNCCCN2CCN(CCCNc3ccc4ccn5c6ccccc6c(=O)c3c45)CC2)cn1C.Cc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(C(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7cn(C)c(C(=O)Nc8cn(C)c(C(=O)NCCCN(C)C)n8)n7)n6)n5)cc43)cc2c1.

What is the InChIKey of 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is OFRPFLDZLDORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51ClN16O7.C34H43N9O3/c1-25-9-12-31-27(15-25)17-32(52-31)49(73)66-20-28(19-50)39-30-16-26(10-11-29(30)34(67)18-33(39)66)44(68)57-35-21-63(5)41(54-35)46(70)59-37-23-65(7)43(56-37)48(72)60-38-24-64(6)42(55-38)47(71)58-36-22-62(4)40(53-36)45(69)51-13-8-14-61(2)3;1-35-34(46)33-39-28(23-40(33)2)38-29(44)11-15-36-13-5-16-41-19-21-42(22-20-41)17-6-14-37-26-10-9-24-12-18-43-27-8-4-3-7-25(27)32(45)30(26)31(24)43/h9-12,15-18,21-24,28,52,67H,8,13-14,19-20H2,1-7H3,(H,51,69)(H,57,68)(H,58,71)(H,59,70)(H,60,72);3-4,7-10,12,18,23,36-37H,5-6,11,13-17,19-22H2,1-2H3,(H,35,46)(H,38,44).

What are the key properties of 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide?

1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1637.28 g/mol, XLogP of 7.51, 29 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-N-[2-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-5-hydroxy-3-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carboxamide;N,1-dimethyl-4-[3-[3-[4-[3-[(8-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 90788002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).