2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one

C26H32N2O7 — CID 121355444

IUPAC2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(CCN(C)C)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H32N2O7/c1-15-12-17(6-7-20(15)34-26-24(32)23(31)22(30)21(14-29)35-26)18-5-4-16-8-9-28(11-10-27(2)3)25(33)19(16)13-18/h4-9,12-13,21-24,26,29-32H,10-11,14H2,1-3H3
InChIKeyBPAPUOHIPZCMQS-UHFFFAOYSA-N
MW484.55 g/mol
LogP0.72
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one

2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one (PubChem CID 121355444) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one
PubChem CID121355444
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(CCN(C)C)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H32N2O7/c1-15-12-17(6-7-20(15)34-26-24(32)23(31)22(30)21(14-29)35-26)18-5-4-16-8-9-28(11-10-27(2)3)25(33)19(16)13-18/h4-9,12-13,21-24,26,29-32H,10-11,14H2,1-3H3
InChIKeyBPAPUOHIPZCMQS-UHFFFAOYSA-N
XLogP0.72
TPSA124.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
CID 121355439
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide
CID 121355456
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 130409051
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
CID 130455372
(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835
6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 130469527
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one (CID 121355444) is 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one is Cc1cc(-c2ccc3ccn(CCN(C)C)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one?
The InChIKey is BPAPUOHIPZCMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-15-12-17(6-7-20(15)34-26-24(32)23(31)22(30)21(14-29)35-26)18-5-4-16-8-9-28(11-10-27(2)3)25(33)19(16)13-18/h4-9,12-13,21-24,26,29-32H,10-11,14H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one?
2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one has a molecular weight of 484.55 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one is sourced from PubChem (CID 121355444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).