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

C26H31N3O3 — CID 91424435

IUPAC2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)N3CCN(C)CC3)cc1)=NC(C)(C)C2
InChIInChI=1S/C26H31N3O3/c1-26(2)17-20-9-10-21(32-4)15-22(20)23(27-26)16-24(30)18-5-7-19(8-6-18)25(31)29-13-11-28(3)12-14-29/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyGHKLAVLFFZCYNM-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.48
Rot. Bonds5

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

2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone (PubChem CID 91424435) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
PubChem CID91424435
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)N3CCN(C)CC3)cc1)=NC(C)(C)C2
InChIInChI=1S/C26H31N3O3/c1-26(2)17-20-9-10-21(32-4)15-22(20)23(27-26)16-24(30)18-5-7-19(8-6-18)25(31)29-13-11-28(3)12-14-29/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyGHKLAVLFFZCYNM-UHFFFAOYSA-N
XLogP3.48
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.48
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-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
CID 91478687
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 91163315
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N,N-bis(2-methoxyethyl)benzamide
CID 91457757
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
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 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone?
The IUPAC name of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone (CID 91424435) is 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone.
What is the SMILES notation for 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone?
The canonical SMILES for 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone is COc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)N3CCN(C)CC3)cc1)=NC(C)(C)C2.
What is the InChIKey of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone?
The InChIKey is GHKLAVLFFZCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2)17-20-9-10-21(32-4)15-22(20)23(27-26)16-24(30)18-5-7-19(8-6-18)25(31)29-13-11-28(3)12-14-29/h5-10,15H,11-14,16-17H2,1-4H3.
What are the key properties of 2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone?
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone has a molecular weight of 433.55 g/mol, XLogP of 3.48, 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-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone is sourced from PubChem (CID 91424435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).