N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide

C21H22N2O2 — CID 102496386

IUPACN-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide
SMILESCOc1ccc2cnc(-c3ccccc3)c(C(=O)NC(C)(C)C)c2c1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)23-20(24)18-17-12-16(25-4)11-10-15(17)13-22-19(18)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,23,24)
InChIKeyPIQKPIWONNSUPI-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.44
Rot. Bonds3

About N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide

N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide (PubChem CID 102496386) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide
PubChem CID102496386
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide
SMILESCOc1ccc2cnc(-c3ccccc3)c(C(=O)NC(C)(C)C)c2c1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)23-20(24)18-17-12-16(25-4)11-10-15(17)13-22-19(18)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,23,24)
InChIKeyPIQKPIWONNSUPI-UHFFFAOYSA-N
XLogP4.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)-(7-phenyl-[1,3]dioxolo[4,5-g]isoquinolin-8-yl)methanone
CID 11003494
N-tert-butyl-3-methyl-2-phenylquinoline-4-carboxamide
CID 3639952
7-methoxy-1-phenylisoquinoline
CID 86087026
N-tert-butyl-6-methoxy-9H-pyrido[3,4-b]indole-3-carboxamide
CID 11833410
(5-iodo-2,4-diphenyl-3-pyridinyl)-(4-methoxyphenyl)methanone
CID 132560330
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212
6-methoxy-3-phenylisoquinoline
CID 68806176
N-tert-butyl-2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100501904
N-tert-butyl-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109195102
N-(2,4-dimethoxyphenyl)-3-phenylcinnoline-4-carboxamide
CID 46287961
N-(7-methoxyquinolin-3-yl)-4-phenylbenzamide
CID 95745146
(7-methoxynaphthalen-2-yl) N-tert-butylcarbamate
CID 174705376

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide?
The IUPAC name of N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide (CID 102496386) is N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide.
What is the SMILES notation for N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide?
The canonical SMILES for N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide is COc1ccc2cnc(-c3ccccc3)c(C(=O)NC(C)(C)C)c2c1.
What is the InChIKey of N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide?
The InChIKey is PIQKPIWONNSUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)23-20(24)18-17-12-16(25-4)11-10-15(17)13-22-19(18)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,23,24).
What are the key properties of N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide?
N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-methoxy-3-phenylisoquinoline-4-carboxamide is sourced from PubChem (CID 102496386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).