N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide

C30H36N2O3 — CID 91078060

IUPACN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)C3=C(C)CCCC3(C)C)cc1)=NC(C)(C)C2
InChIInChI=1S/C30H36N2O3/c1-19-8-7-15-29(2,3)27(19)28(34)31-22-12-9-20(10-13-22)26(33)17-25-24-16-23(35-6)14-11-21(24)18-30(4,5)32-25/h9-14,16H,7-8,15,17-18H2,1-6H3,(H,31,34)
InChIKeyAXEZJNAHKNDOJF-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.56
Rot. Bonds6

About N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide (PubChem CID 91078060) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
PubChem CID91078060
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)C3=C(C)CCCC3(C)C)cc1)=NC(C)(C)C2
InChIInChI=1S/C30H36N2O3/c1-19-8-7-15-29(2,3)27(19)28(34)31-22-12-9-20(10-13-22)26(33)17-25-24-16-23(35-6)14-11-21(24)18-30(4,5)32-25/h9-14,16H,7-8,15,17-18H2,1-6H3,(H,31,34)
InChIKeyAXEZJNAHKNDOJF-UHFFFAOYSA-N
XLogP6.56
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide with MolForge

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Related Compounds

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
2,5-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-(4-methoxyphenyl)acetamide
CID 91027700
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
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N,N-bis(2-methoxyethyl)benzamide
CID 91457757

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?
The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide (CID 91078060) is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide.
What is the SMILES notation for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?
The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)C3=C(C)CCCC3(C)C)cc1)=NC(C)(C)C2.
What is the InChIKey of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?
The InChIKey is AXEZJNAHKNDOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-19-8-7-15-29(2,3)27(19)28(34)31-22-12-9-20(10-13-22)26(33)17-25-24-16-23(35-6)14-11-21(24)18-30(4,5)32-25/h9-14,16H,7-8,15,17-18H2,1-6H3,(H,31,34).
What are the key properties of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 6.56, 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]-2,6,6-trimethylcyclohexene-1-carboxamide is sourced from PubChem (CID 91078060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).