3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide

C67H59N11O — CID 145172029

IUPAC3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide
SMILESC=C(/C=c1\c(=C)nc2n1C(c1ccc(-c3cc(-c4cnn(C)c4C)cc4c3nc3n4C(c4cccc(-c5cc(-c6ccc(N)nc6)cc6c5nc5n6C(c6ccccc6)CC5)c4)CC3)cc1)CC2)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C67H59N11O/c1-39(45-14-10-17-48(31-45)67(79)74(4)5)30-58-40(2)71-62-27-23-56(76(58)62)44-20-18-42(19-21-44)52-34-51(54-38-70-75(6)41(54)3)36-60-65(52)72-64-29-25-57(78(60)64)47-16-11-15-46(32-47)53-33-50(49-22-26-61(68)69-37-49)35-59-66(53)73-63-28-24-55(77(59)63)43-12-8-7-9-13-43/h7-22,26,30-38,55-57H,1-2,23-25,27-29H2,3-6H3,(H2,68,69)/b58-30+
InChIKeyAULZVTVQRRLQIC-KDOKPBRXSA-N
MW1034.28 g/mol
LogP11.48
Rot. Bonds10

About 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide

3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide (PubChem CID 145172029) has the molecular formula C67H59N11O and a molecular weight of 1034.28 g/mol. Its IUPAC name is 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide
PubChem CID145172029
Molecular FormulaC67H59N11O
Molecular Weight1034.28 g/mol
Exact Mass1033.49
IUPAC Name3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide
SMILESC=C(/C=c1\c(=C)nc2n1C(c1ccc(-c3cc(-c4cnn(C)c4C)cc4c3nc3n4C(c4cccc(-c5cc(-c6ccc(N)nc6)cc6c5nc5n6C(c6ccccc6)CC5)c4)CC3)cc1)CC2)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C67H59N11O/c1-39(45-14-10-17-48(31-45)67(79)74(4)5)30-58-40(2)71-62-27-23-56(76(58)62)44-20-18-42(19-21-44)52-34-51(54-38-70-75(6)41(54)3)36-60-65(52)72-64-29-25-57(78(60)64)47-16-11-15-46(32-47)53-33-50(49-22-26-61(68)69-37-49)35-59-66(53)73-63-28-24-55(77(59)63)43-12-8-7-9-13-43/h7-22,26,30-38,55-57H,1-2,23-25,27-29H2,3-6H3,(H2,68,69)/b58-30+
InChIKeyAULZVTVQRRLQIC-KDOKPBRXSA-N
XLogP11.48
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.28
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide (CID 145172029) is 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide is C=C(/C=c1\c(=C)nc2n1C(c1ccc(-c3cc(-c4cnn(C)c4C)cc4c3nc3n4C(c4cccc(-c5cc(-c6ccc(N)nc6)cc6c5nc5n6C(c6ccccc6)CC5)c4)CC3)cc1)CC2)c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide?
The InChIKey is AULZVTVQRRLQIC-KDOKPBRXSA-N. The full InChI is InChI=1S/C67H59N11O/c1-39(45-14-10-17-48(31-45)67(79)74(4)5)30-58-40(2)71-62-27-23-56(76(58)62)44-20-18-42(19-21-44)52-34-51(54-38-70-75(6)41(54)3)36-60-65(52)72-64-29-25-57(78(60)64)47-16-11-15-46(32-47)53-33-50(49-22-26-61(68)69-37-49)35-59-66(53)73-63-28-24-55(77(59)63)43-12-8-7-9-13-43/h7-22,26,30-38,55-57H,1-2,23-25,27-29H2,3-6H3,(H2,68,69)/b58-30+.
What are the key properties of 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide?
3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide has a molecular weight of 1034.28 g/mol, XLogP of 11.48, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[5-[4-[1-[3-[7-(6-amino-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-7-(1,5-dimethylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl]phenyl]-2-methylidene-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 145172029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).