(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

C20H22N2O4 — CID 70483071

IUPAC(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(OC)c2c1C[C@H](NCc1nc3ccccc3o1)[C@@H](O)C2
InChIInChI=1S/C20H22N2O4/c1-24-17-7-8-18(25-2)13-10-16(23)15(9-12(13)17)21-11-20-22-14-5-3-4-6-19(14)26-20/h3-8,15-16,21,23H,9-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyIOVUZQHPVTYHRD-HOTGVXAUSA-N
MW354.41 g/mol
LogP2.46
Rot. Bonds5

About (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70483071) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70483071
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(OC)c2c1C[C@H](NCc1nc3ccccc3o1)[C@@H](O)C2
InChIInChI=1S/C20H22N2O4/c1-24-17-7-8-18(25-2)13-10-16(23)15(9-12(13)17)21-11-20-22-14-5-3-4-6-19(14)26-20/h3-8,15-16,21,23H,9-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyIOVUZQHPVTYHRD-HOTGVXAUSA-N
XLogP2.46
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol 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

3-(2-hydroxyethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 3029499
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
(3R)-N-(1,3-benzoxazol-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 99632854
2-(1,3-benzoxazol-2-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 62919555
1,3-benzoxazol-2-ylmethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
CID 84598099
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(2-methoxyphenoxy)propanamide
CID 135091140
N-(1,3-benzoxazol-2-ylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine
CID 34980983
2-ethyl-1,3-benzoxazole
CID 23239
(4R,5R)-4-(1,3-benzoxazol-2-ylmethylamino)-1-cyclopropyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128987637

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70483071) is (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is COc1ccc(OC)c2c1C[C@H](NCc1nc3ccccc3o1)[C@@H](O)C2.
What is the InChIKey of (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is IOVUZQHPVTYHRD-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-17-7-8-18(25-2)13-10-16(23)15(9-12(13)17)21-11-20-22-14-5-3-4-6-19(14)26-20/h3-8,15-16,21,23H,9-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 354.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70483071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).