N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C22H25N3O2 — CID 121321107

IUPACN-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(C)(C)C)c(C#N)c1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)19-8-5-16(11-15(19)13-23)25-21(26)20-18-7-6-17(27-4)12-14(18)9-10-24-20/h5-8,11-12,20,24H,9-10H2,1-4H3,(H,25,26)
InChIKeyOLOAQAUZOIHLIK-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.69
Rot. Bonds3

About N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 121321107) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID121321107
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(C)(C)C)c(C#N)c1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)19-8-5-16(11-15(19)13-23)25-21(26)20-18-7-6-17(27-4)12-14(18)9-10-24-20/h5-8,11-12,20,24H,9-10H2,1-4H3,(H,25,26)
InChIKeyOLOAQAUZOIHLIK-UHFFFAOYSA-N
XLogP3.69
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 121321107) is N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is COc1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(C)(C)C)c(C#N)c1.
What is the InChIKey of N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is OLOAQAUZOIHLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,3)19-8-5-16(11-15(19)13-23)25-21(26)20-18-7-6-17(27-4)12-14(18)9-10-24-20/h5-8,11-12,20,24H,9-10H2,1-4H3,(H,25,26).
What are the key properties of N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 121321107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).