N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide

C21H22N2O3 — CID 91303508

IUPACN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC=O)cc1)=NC(C)(C)C2
InChIInChI=1S/C21H22N2O3/c1-21(2)12-15-6-9-17(26-3)10-18(15)19(23-21)11-20(25)14-4-7-16(8-5-14)22-13-24/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyAYPLDPYRLCDLIH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.66
Rot. Bonds6

About N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide (PubChem CID 91303508) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
PubChem CID91303508
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC=O)cc1)=NC(C)(C)C2
InChIInChI=1S/C21H22N2O3/c1-21(2)12-15-6-9-17(26-3)10-18(15)19(23-21)11-20(25)14-4-7-16(8-5-14)22-13-24/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyAYPLDPYRLCDLIH-UHFFFAOYSA-N
XLogP3.66
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
CID 91551677
1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422482
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide?
The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide (CID 91303508) is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide.
What is the SMILES notation for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide?
The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NC=O)cc1)=NC(C)(C)C2.
What is the InChIKey of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide?
The InChIKey is AYPLDPYRLCDLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2)12-15-6-9-17(26-3)10-18(15)19(23-21)11-20(25)14-4-7-16(8-5-14)22-13-24/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide?
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide has a molecular weight of 350.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide is sourced from PubChem (CID 91303508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).