4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide

C27H33N3O4 — CID 91163315

IUPAC4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)NCCN3CCOCC3)cc1)=NC(C)(C)C2
InChIInChI=1S/C27H33N3O4/c1-27(2)18-21-8-9-22(33-3)16-23(21)24(29-27)17-25(31)19-4-6-20(7-5-19)26(32)28-10-11-30-12-14-34-15-13-30/h4-9,16H,10-15,17-18H2,1-3H3,(H,28,32)
InChIKeyFOODHKNILDFOIJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.15
Rot. Bonds8

About 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide

4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 91163315) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID91163315
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)NCCN3CCOCC3)cc1)=NC(C)(C)C2
InChIInChI=1S/C27H33N3O4/c1-27(2)18-21-8-9-22(33-3)16-23(21)24(29-27)17-25(31)19-4-6-20(7-5-19)26(32)28-10-11-30-12-14-34-15-13-30/h4-9,16H,10-15,17-18H2,1-3H3,(H,28,32)
InChIKeyFOODHKNILDFOIJ-UHFFFAOYSA-N
XLogP3.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N,N-bis(2-methoxyethyl)benzamide
CID 91457757
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone
CID 90692974
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
CID 91078060
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
4-methoxy-N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 23875507
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 91163315) is 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)NCCN3CCOCC3)cc1)=NC(C)(C)C2.
What is the InChIKey of 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is FOODHKNILDFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-27(2)18-21-8-9-22(33-3)16-23(21)24(29-27)17-25(31)19-4-6-20(7-5-19)26(32)28-10-11-30-12-14-34-15-13-30/h4-9,16H,10-15,17-18H2,1-3H3,(H,28,32).
What are the key properties of 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 463.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 91163315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).