N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide

C25H19N3O2 — CID 68517996

IUPACN-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide
SMILESCOc1ccc2c(C(=O)NCc3ccccc3)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C25H19N3O2/c1-30-19-12-13-20-21(14-19)23(18-10-6-3-7-11-18)22(15-26)28-24(20)25(29)27-16-17-8-4-2-5-9-17/h2-14H,16H2,1H3,(H,27,29)
InChIKeyNAGVAMWPMUNSHG-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.71
Rot. Bonds5

About N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide

N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide (PubChem CID 68517996) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide
PubChem CID68517996
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC NameN-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide
SMILESCOc1ccc2c(C(=O)NCc3ccccc3)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C25H19N3O2/c1-30-19-12-13-20-21(14-19)23(18-10-6-3-7-11-18)22(15-26)28-24(20)25(29)27-16-17-8-4-2-5-9-17/h2-14H,16H2,1H3,(H,27,29)
InChIKeyNAGVAMWPMUNSHG-UHFFFAOYSA-N
XLogP4.71
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The IUPAC name of N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide (CID 68517996) is N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide.
What is the SMILES notation for N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The canonical SMILES for N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide is COc1ccc2c(C(=O)NCc3ccccc3)nc(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The InChIKey is NAGVAMWPMUNSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-30-19-12-13-20-21(14-19)23(18-10-6-3-7-11-18)22(15-26)28-24(20)25(29)27-16-17-8-4-2-5-9-17/h2-14H,16H2,1H3,(H,27,29).
What are the key properties of N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide?
N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide is sourced from PubChem (CID 68517996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).