[1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate

C78H56N10O12 — CID 146221502

IUPAC[1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate
SMILESC=CC(=O)OCc1nc2ccccc2n1-c1cc(N2C(COC(=O)CC)=NC3C=CC=CC32)cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(OC(=O)C=C)c7ccccc7)nc7ccccc76)cc(-n6c(C(OC(=O)C=C)c7ccccc7)nc7ccccc76)c5)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C78H56N10O12/c1-5-67(89)97-43-65-79-57-27-15-19-31-61(57)83(65)47-35-48(84-62-32-20-16-28-58(62)80-66(84)44-98-68(90)6-2)37-51(36-47)87-75(93)53-41-55-56(42-54(53)76(87)94)78(96)88(77(55)95)52-39-49(85-63-33-21-17-29-59(63)81-73(85)71(99-69(91)7-3)45-23-11-9-12-24-45)38-50(40-52)86-64-34-22-18-30-60(64)82-74(86)72(100-70(92)8-4)46-25-13-10-14-26-46/h5,7-42,58,62,71-72H,1,3-4,6,43-44H2,2H3
InChIKeyJBCGLQBBHWQIFF-UHFFFAOYSA-N
MW1325.36 g/mol
LogP10.81
Rot. Bonds20

About [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate

[1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate (PubChem CID 146221502) has the molecular formula C78H56N10O12 and a molecular weight of 1325.36 g/mol. Its IUPAC name is [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate.

Molecular Properties

Compound Name[1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate
PubChem CID146221502
Molecular FormulaC78H56N10O12
Molecular Weight1325.36 g/mol
Exact Mass1324.41
IUPAC Name[1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate
SMILESC=CC(=O)OCc1nc2ccccc2n1-c1cc(N2C(COC(=O)CC)=NC3C=CC=CC32)cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(OC(=O)C=C)c7ccccc7)nc7ccccc76)cc(-n6c(C(OC(=O)C=C)c7ccccc7)nc7ccccc76)c5)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C78H56N10O12/c1-5-67(89)97-43-65-79-57-27-15-19-31-61(57)83(65)47-35-48(84-62-32-20-16-28-58(62)80-66(84)44-98-68(90)6-2)37-51(36-47)87-75(93)53-41-55-56(42-54(53)76(87)94)78(96)88(77(55)95)52-39-49(85-63-33-21-17-29-59(63)81-73(85)71(99-69(91)7-3)45-23-11-9-12-24-45)38-50(40-52)86-64-34-22-18-30-60(64)82-74(86)72(100-70(92)8-4)46-25-13-10-14-26-46/h5,7-42,58,62,71-72H,1,3-4,6,43-44H2,2H3
InChIKeyJBCGLQBBHWQIFF-UHFFFAOYSA-N
XLogP10.81
TPSA252.40 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.36
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate?
The IUPAC name of [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate (CID 146221502) is [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate.
What is the SMILES notation for [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate?
The canonical SMILES for [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate is C=CC(=O)OCc1nc2ccccc2n1-c1cc(N2C(COC(=O)CC)=NC3C=CC=CC32)cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(OC(=O)C=C)c7ccccc7)nc7ccccc76)cc(-n6c(C(OC(=O)C=C)c7ccccc7)nc7ccccc76)c5)c(=O)c4cc3c2=O)c1.
What is the InChIKey of [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate?
The InChIKey is JBCGLQBBHWQIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56N10O12/c1-5-67(89)97-43-65-79-57-27-15-19-31-61(57)83(65)47-35-48(84-62-32-20-16-28-58(62)80-66(84)44-98-68(90)6-2)37-51(36-47)87-75(93)53-41-55-56(42-54(53)76(87)94)78(96)88(77(55)95)52-39-49(85-63-33-21-17-29-59(63)81-73(85)71(99-69(91)7-3)45-23-11-9-12-24-45)38-50(40-52)86-64-34-22-18-30-60(64)82-74(86)72(100-70(92)8-4)46-25-13-10-14-26-46/h5,7-42,58,62,71-72H,1,3-4,6,43-44H2,2H3.
What are the key properties of [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate?
[1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate has a molecular weight of 1325.36 g/mol, XLogP of 10.81, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[6-[3,5-bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate is sourced from PubChem (CID 146221502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).