4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide

C43H51N7O6 — CID 164619996

IUPAC4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide
SMILESCOc1ccc2[nH]c(CCNC(=O)CCCn3cc(CCCCN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)cc2c1
InChIInChI=1S/C43H51N7O6/c1-54-33-15-16-37-30(25-33)24-31(45-37)17-19-44-41(51)14-9-21-49-28-32(46-47-49)10-6-7-20-48-23-18-29-26-39(55-2)40(56-3)27-36(29)38(48)13-8-22-50-42(52)34-11-4-5-12-35(34)43(50)53/h4-5,11-12,15-16,24-28,38,45H,6-10,13-14,17-23H2,1-3H3,(H,44,51)
InChIKeyRPUGJNGKBHPNKQ-UHFFFAOYSA-N
MW761.92 g/mol
LogP5.92
Rot. Bonds19

About 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide

4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide (PubChem CID 164619996) has the molecular formula C43H51N7O6 and a molecular weight of 761.92 g/mol. Its IUPAC name is 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide
PubChem CID164619996
Molecular FormulaC43H51N7O6
Molecular Weight761.92 g/mol
Exact Mass761.39
IUPAC Name4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide
SMILESCOc1ccc2[nH]c(CCNC(=O)CCCn3cc(CCCCN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)cc2c1
InChIInChI=1S/C43H51N7O6/c1-54-33-15-16-37-30(25-33)24-31(45-37)17-19-44-41(51)14-9-21-49-28-32(46-47-49)10-6-7-20-48-23-18-29-26-39(55-2)40(56-3)27-36(29)38(48)13-8-22-50-42(52)34-11-4-5-12-35(34)43(50)53/h4-5,11-12,15-16,24-28,38,45H,6-10,13-14,17-23H2,1-3H3,(H,44,51)
InChIKeyRPUGJNGKBHPNKQ-UHFFFAOYSA-N
XLogP5.92
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.92
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide?
The IUPAC name of 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide (CID 164619996) is 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide is COc1ccc2[nH]c(CCNC(=O)CCCn3cc(CCCCN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)cc2c1.
What is the InChIKey of 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide?
The InChIKey is RPUGJNGKBHPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N7O6/c1-54-33-15-16-37-30(25-33)24-31(45-37)17-19-44-41(51)14-9-21-49-28-32(46-47-49)10-6-7-20-48-23-18-29-26-39(55-2)40(56-3)27-36(29)38(48)13-8-22-50-42(52)34-11-4-5-12-35(34)43(50)53/h4-5,11-12,15-16,24-28,38,45H,6-10,13-14,17-23H2,1-3H3,(H,44,51).
What are the key properties of 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide?
4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide has a molecular weight of 761.92 g/mol, XLogP of 5.92, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide is sourced from PubChem (CID 164619996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).