2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone

C25H28N2O3S — CID 91478687

IUPAC2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)N3CCSCC3)c1)=NC(C)(C)C2
InChIInChI=1S/C25H28N2O3S/c1-25(2)16-19-7-8-20(30-3)14-21(19)22(26-25)15-23(28)17-5-4-6-18(13-17)24(29)27-9-11-31-12-10-27/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyNZYBVHUBVJLAFY-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.28
Rot. Bonds5

About 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone

2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone (PubChem CID 91478687) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
PubChem CID91478687
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)N3CCSCC3)c1)=NC(C)(C)C2
InChIInChI=1S/C25H28N2O3S/c1-25(2)16-19-7-8-20(30-3)14-21(19)22(26-25)15-23(28)17-5-4-6-18(13-17)24(29)27-9-11-31-12-10-27/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyNZYBVHUBVJLAFY-UHFFFAOYSA-N
XLogP4.28
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
CID 90937622
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
CID 91047086
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
CID 91297176
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide
CID 90771338

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone?
The IUPAC name of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone (CID 91478687) is 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone.
What is the SMILES notation for 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone?
The canonical SMILES for 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone is COc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)N3CCSCC3)c1)=NC(C)(C)C2.
What is the InChIKey of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone?
The InChIKey is NZYBVHUBVJLAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-25(2)16-19-7-8-20(30-3)14-21(19)22(26-25)15-23(28)17-5-4-6-18(13-17)24(29)27-9-11-31-12-10-27/h4-8,13-14H,9-12,15-16H2,1-3H3.
What are the key properties of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone?
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone has a molecular weight of 436.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone is sourced from PubChem (CID 91478687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).