(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H37N3O6 — CID 166486033

IUPAC(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN(C)CCOc1cc2c(c(N[C@@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1OCc1ccccc1)CC2
InChIInChI=1S/C31H37N3O6/c1-33(2)11-13-39-25-14-22-8-10-34(18-26(22)27(17-25)32-23-9-12-38-20-23)31(37)30-28(36)15-24(35)16-29(30)40-19-21-6-4-3-5-7-21/h3-7,14-17,23,32,35-36H,8-13,18-20H2,1-2H3/t23-/m1/s1
InChIKeyRHMZUYYZWLGVOQ-HSZRJFAPSA-N
MW547.65 g/mol
LogP4.02
Rot. Bonds10

About (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 166486033) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID166486033
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN(C)CCOc1cc2c(c(N[C@@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1OCc1ccccc1)CC2
InChIInChI=1S/C31H37N3O6/c1-33(2)11-13-39-25-14-22-8-10-34(18-26(22)27(17-25)32-23-9-12-38-20-23)31(37)30-28(36)15-24(35)16-29(30)40-19-21-6-4-3-5-7-21/h3-7,14-17,23,32,35-36H,8-13,18-20H2,1-2H3/t23-/m1/s1
InChIKeyRHMZUYYZWLGVOQ-HSZRJFAPSA-N
XLogP4.02
TPSA103.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone 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

(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485964
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486068
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485945
2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 166486063
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486138
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486034
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
6-[2-(dimethylamino)ethoxy]-N-[(3R)-oxolan-3-yl]-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 166485937
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123
8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175530777

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 166486033) is (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CN(C)CCOc1cc2c(c(N[C@@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1OCc1ccccc1)CC2.
What is the InChIKey of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is RHMZUYYZWLGVOQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-33(2)11-13-39-25-14-22-8-10-34(18-26(22)27(17-25)32-23-9-12-38-20-23)31(37)30-28(36)15-24(35)16-29(30)40-19-21-6-4-3-5-7-21/h3-7,14-17,23,32,35-36H,8-13,18-20H2,1-2H3/t23-/m1/s1.
What are the key properties of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 547.65 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 166486033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).