(4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C46H49Cl2N6O10P — CID 139435185

IUPAC(4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC4(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)CC24C3)cc1
InChIInChI=1S/C46H49Cl2N6O10P/c1-24-6-8-27(9-7-24)20-62-42(57)51(4)10-11-52(5)43(58)63-32-12-30-36(34-25(2)16-49-38(32)34)28(14-47)18-53(30)40(55)44-21-45(23-46(44,45)22-44)41(56)54-19-29(15-48)37-31(54)13-33(64-65(59,60)61)39-35(37)26(3)17-50-39/h6-9,12-13,16-17,28-29,49-50H,10-11,14-15,18-23H2,1-5H3,(H2,59,60,61)
InChIKeyAWPDXMGDASKYKB-UHFFFAOYSA-N
MW947.81 g/mol
LogP7.95
Rot. Bonds12

About (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 139435185) has the molecular formula C46H49Cl2N6O10P and a molecular weight of 947.81 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID139435185
Molecular FormulaC46H49Cl2N6O10P
Molecular Weight947.81 g/mol
Exact Mass946.26
IUPAC Name(4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC4(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)CC24C3)cc1
InChIInChI=1S/C46H49Cl2N6O10P/c1-24-6-8-27(9-7-24)20-62-42(57)51(4)10-11-52(5)43(58)63-32-12-30-36(34-25(2)16-49-38(32)34)28(14-47)18-53(30)40(55)44-21-45(23-46(44,45)22-44)41(56)54-19-29(15-48)37-31(54)13-33(64-65(59,60)61)39-35(37)26(3)17-50-39/h6-9,12-13,16-17,28-29,49-50H,10-11,14-15,18-23H2,1-5H3,(H2,59,60,61)
InChIKeyAWPDXMGDASKYKB-UHFFFAOYSA-N
XLogP7.95
TPSA198.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.81
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 139435185) is (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC4(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)CC24C3)cc1.
What is the InChIKey of (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is AWPDXMGDASKYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49Cl2N6O10P/c1-24-6-8-27(9-7-24)20-62-42(57)51(4)10-11-52(5)43(58)63-32-12-30-36(34-25(2)16-49-38(32)34)28(14-47)18-53(30)40(55)44-21-45(23-46(44,45)22-44)41(56)54-19-29(15-48)37-31(54)13-33(64-65(59,60)61)39-35(37)26(3)17-50-39/h6-9,12-13,16-17,28-29,49-50H,10-11,14-15,18-23H2,1-5H3,(H2,59,60,61).
What are the key properties of (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
(4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 947.81 g/mol, XLogP of 7.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[2-[[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 139435185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).