4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C41H39N7O3 — CID 134816657

IUPAC4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCc1ncc(C)n2nc(-c3ccc4c(c3)nc(-c3ccccc3C(=O)N3CC=C5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)C3)n4C)nc12
InChIInChI=1S/C41H39N7O3/c1-24-22-42-25(2)36-44-35(45-48(24)36)28-15-16-33-32(21-28)43-37(46(33)6)29-9-7-8-10-30(29)38(49)47-20-18-34-40(3,4)31(17-19-41(34,5)23-47)26-11-13-27(14-12-26)39(50)51/h7-18,21-22H,19-20,23H2,1-6H3,(H,50,51)/t41-/m1/s1
InChIKeyATWDFKDLJVZLON-VQJSHJPSSA-N
MW677.81 g/mol
LogP7.56
Rot. Bonds5

About 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134816657) has the molecular formula C41H39N7O3 and a molecular weight of 677.81 g/mol. Its IUPAC name is 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID134816657
Molecular FormulaC41H39N7O3
Molecular Weight677.81 g/mol
Exact Mass677.31
IUPAC Name4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCc1ncc(C)n2nc(-c3ccc4c(c3)nc(-c3ccccc3C(=O)N3CC=C5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)C3)n4C)nc12
InChIInChI=1S/C41H39N7O3/c1-24-22-42-25(2)36-44-35(45-48(24)36)28-15-16-33-32(21-28)43-37(46(33)6)29-9-7-8-10-30(29)38(49)47-20-18-34-40(3,4)31(17-19-41(34,5)23-47)26-11-13-27(14-12-26)39(50)51/h7-18,21-22H,19-20,23H2,1-6H3,(H,50,51)/t41-/m1/s1
InChIKeyATWDFKDLJVZLON-VQJSHJPSSA-N
XLogP7.56
TPSA118.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134816657) is 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is Cc1ncc(C)n2nc(-c3ccc4c(c3)nc(-c3ccccc3C(=O)N3CC=C5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)C3)n4C)nc12.
What is the InChIKey of 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is ATWDFKDLJVZLON-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H39N7O3/c1-24-22-42-25(2)36-44-35(45-48(24)36)28-15-16-33-32(21-28)43-37(46(33)6)29-9-7-8-10-30(29)38(49)47-20-18-34-40(3,4)31(17-19-41(34,5)23-47)26-11-13-27(14-12-26)39(50)51/h7-18,21-22H,19-20,23H2,1-6H3,(H,50,51)/t41-/m1/s1.
What are the key properties of 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 677.81 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methylbenzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134816657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).