(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H28N2O4 — CID 139573173

IUPAC(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1N
InChIInChI=1S/C26H28N2O4/c1-30-17-21-12-19-10-6-7-11-20(19)15-28(21)26(29)22-13-24(31-2)25(14-23(22)27)32-16-18-8-4-3-5-9-18/h3-11,13-14,21H,12,15-17,27H2,1-2H3/t21-/m0/s1
InChIKeyICZCLUCQPZPHDN-NRFANRHFSA-N
MW432.52 g/mol
LogP4.07
Rot. Bonds7

About (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 139573173) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID139573173
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1N
InChIInChI=1S/C26H28N2O4/c1-30-17-21-12-19-10-6-7-11-20(19)15-28(21)26(29)22-13-24(31-2)25(14-23(22)27)32-16-18-8-4-3-5-9-18/h3-11,13-14,21H,12,15-17,27H2,1-2H3/t21-/m0/s1
InChIKeyICZCLUCQPZPHDN-NRFANRHFSA-N
XLogP4.07
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate
CID 121362908
(2,3-dimethylphenyl)-[3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123901612
[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685793
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 77429753
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158697367
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158680444
[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 153431464
3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 163836780
prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate
CID 167352804
[3-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70694153

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 139573173) is (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1N.
What is the InChIKey of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ICZCLUCQPZPHDN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-30-17-21-12-19-10-6-7-11-20(19)15-28(21)26(29)22-13-24(31-2)25(14-23(22)27)32-16-18-8-4-3-5-9-18/h3-11,13-14,21H,12,15-17,27H2,1-2H3/t21-/m0/s1.
What are the key properties of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 432.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 139573173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).