tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate

C125H151Cl4N23O29 — CID 165030214

About tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate

tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 165030214) has the molecular formula C125H151Cl4N23O29 and a molecular weight of 2581.53 g/mol. Its IUPAC name is tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 165030214
• Molecular Formula: C125H151Cl4N23O29
• Molecular Weight: 2581.53 g/mol
• Exact Mass: 2577.98
• IUPAC Name: tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CNCCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3oc(C)nc43)cc2c1.Cc1nc2c3c(cc(O)c2o1)N(C(=O)OC(C)(C)C)CC3CCl.Cc1nc2c3c(cc(OC(=O)N4CCN(C)CC4)c2o1)N(C(=O)OC(C)(C)C)CC3CCl.Cc1nc2c3c(cc(OC(=O)N4CCN(C)CC4)c2o1)N(C(=O)c1cc2cc(OCCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)ccc2[nH]1)CC3CCl
• InChI: InChI=1S/C58H70ClN11O15.C29H33ClN6O5.C22H29ClN4O5.C16H19ClN2O4/c1-34(2)50(65-56(77)82-26-25-80-23-22-69-47(72)14-15-48(69)73)45(71)29-37(7-6-16-61-55(60)76)53(74)63-40-10-8-36(9-11-40)33-83-57(78)67(5)21-24-81-41-12-13-42-38(27-41)28-43(64-42)54(75)70-32-39(31-59)49-44(70)30-46(52-51(49)62-35(3)84-52)85-58(79)68-19-17-66(4)18-20-68;1-17-32-26-25-19(15-30)16-36(28(37)22-13-18-12-20(39-11-6-31-2)4-5-21(18)33-22)23(25)14-24(27(26)40-17)41-29(38)35-9-7-34(3)8-10-35;1-13-24-18-17-14(11-23)12-27(21(29)32-22(2,3)4)15(17)10-16(19(18)30-13)31-20(28)26-8-6-25(5)7-9-26;1-8-18-13-12-9(6-17)7-19(15(21)23-16(2,3)4)10(12)5-11(20)14(13)22-8/h8-15,27-28,30,34,37,39,50,64H,6-7,16-26,29,31-33H2,1-5H3,(H,63,74)(H,65,77)(H3,60,61,76);4-5,12-14,19,31,33H,6-11,15-16H2,1-3H3;10,14H,6-9,11-12H2,1-5H3;5,9,20H,6-7H2,1-4H3/t37-,39?,50+;;;/m1.../s1
• InChIKey: MNLQJZUXGCKUTC-XCRZOSQDSA-N
• XLogP: 17.47
• TPSA: 600.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2581.53
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate (CID 165030214) is tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate is CNCCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3oc(C)nc43)cc2c1.Cc1nc2c3c(cc(O)c2o1)N(C(=O)OC(C)(C)C)CC3CCl.Cc1nc2c3c(cc(OC(=O)N4CCN(C)CC4)c2o1)N(C(=O)OC(C)(C)C)CC3CCl.Cc1nc2c3c(cc(OC(=O)N4CCN(C)CC4)c2o1)N(C(=O)c1cc2cc(OCCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)ccc2[nH]1)CC3CCl.

What is the InChIKey of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is MNLQJZUXGCKUTC-XCRZOSQDSA-N. The full InChI is InChI=1S/C58H70ClN11O15.C29H33ClN6O5.C22H29ClN4O5.C16H19ClN2O4/c1-34(2)50(65-56(77)82-26-25-80-23-22-69-47(72)14-15-48(69)73)45(71)29-37(7-6-16-61-55(60)76)53(74)63-40-10-8-36(9-11-40)33-83-57(78)67(5)21-24-81-41-12-13-42-38(27-41)28-43(64-42)54(75)70-32-39(31-59)49-44(70)30-46(52-51(49)62-35(3)84-52)85-58(79)68-19-17-66(4)18-20-68;1-17-32-26-25-19(15-30)16-36(28(37)22-13-18-12-20(39-11-6-31-2)4-5-21(18)33-22)23(25)14-24(27(26)40-17)41-29(38)35-9-7-34(3)8-10-35;1-13-24-18-17-14(11-23)12-27(21(29)32-22(2,3)4)15(17)10-16(19(18)30-13)31-20(28)26-8-6-25(5)7-9-26;1-8-18-13-12-9(6-17)7-19(15(21)23-16(2,3)4)10(12)5-11(20)14(13)22-8/h8-15,27-28,30,34,37,39,50,64H,6-7,16-26,29,31-33H2,1-5H3,(H,63,74)(H,65,77)(H3,60,61,76);4-5,12-14,19,31,33H,6-11,15-16H2,1-3H3;10,14H,6-9,11-12H2,1-5H3;5,9,20H,6-7H2,1-4H3/t37-,39?,50+;;;/m1.../s1.

What are the key properties of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate?

tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 2581.53 g/mol, XLogP of 17.47, 36 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;tert-butyl 8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;[6-[5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-8-(chloromethyl)-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate;[8-(chloromethyl)-2-methyl-6-[5-[2-(methylamino)ethoxy]-1H-indole-2-carbonyl]-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazol-4-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165030214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).