1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

C28H24N6O3 — CID 44540013

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccc4)C3)c12
InChIInChI=1S/C28H24N6O3/c1-17-31-16-34(32-17)27-25-24(23(37-2)14-30-27)22(13-29-25)26(35)28(36)33-12-11-21-19(15-33)9-6-10-20(21)18-7-4-3-5-8-18/h3-10,13-14,16,29H,11-12,15H2,1-2H3
InChIKeySMYPJAMVIWPAAU-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (PubChem CID 44540013) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
PubChem CID44540013
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccc4)C3)c12
InChIInChI=1S/C28H24N6O3/c1-17-31-16-34(32-17)27-25-24(23(37-2)14-30-27)22(13-29-25)26(35)28(36)33-12-11-21-19(15-33)9-6-10-20(21)18-7-4-3-5-8-18/h3-10,13-14,16,29H,11-12,15H2,1-2H3
InChIKeySMYPJAMVIWPAAU-UHFFFAOYSA-N
XLogP3.90
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (CID 44540013) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccc4)C3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The InChIKey is SMYPJAMVIWPAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-17-31-16-34(32-17)27-25-24(23(37-2)14-30-27)22(13-29-25)26(35)28(36)33-12-11-21-19(15-33)9-6-10-20(21)18-7-4-3-5-8-18/h3-10,13-14,16,29H,11-12,15H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 492.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 44540013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).