3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C33H41NO5 — CID 52943720

IUPAC3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc(C2(CCCN3CCc4cc(OCc5ccccc5)ccc4C(O)C3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C33H41NO5/c1-32(2)23-38-33(39-24-32,27-10-12-28(36-3)13-11-27)17-7-18-34-19-16-26-20-29(14-15-30(26)31(35)21-34)37-22-25-8-5-4-6-9-25/h4-6,8-15,20,31,35H,7,16-19,21-24H2,1-3H3
InChIKeyYACCVVUNICRPSW-UHFFFAOYSA-N
MW531.69 g/mol
LogP5.87
Rot. Bonds9

About 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 52943720) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID52943720
Molecular FormulaC33H41NO5
Molecular Weight531.69 g/mol
Exact Mass531.30
IUPAC Name3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc(C2(CCCN3CCc4cc(OCc5ccccc5)ccc4C(O)C3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C33H41NO5/c1-32(2)23-38-33(39-24-32,27-10-12-28(36-3)13-11-27)17-7-18-34-19-16-26-20-29(14-15-30(26)31(35)21-34)37-22-25-8-5-4-6-9-25/h4-6,8-15,20,31,35H,7,16-19,21-24H2,1-3H3
InChIKeyYACCVVUNICRPSW-UHFFFAOYSA-N
XLogP5.87
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol with MolForge

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Related Compounds

3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52949731
1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 52942926
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 151514634
8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 140904779
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
CID 90765663
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926
(4R)-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 166626926
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 52943720) is 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is COc1ccc(C2(CCCN3CCc4cc(OCc5ccccc5)ccc4C(O)C3)OCC(C)(C)CO2)cc1.
What is the InChIKey of 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is YACCVVUNICRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5/c1-32(2)23-38-33(39-24-32,27-10-12-28(36-3)13-11-27)17-7-18-34-19-16-26-20-29(14-15-30(26)31(35)21-34)37-22-25-8-5-4-6-9-25/h4-6,8-15,20,31,35H,7,16-19,21-24H2,1-3H3.
What are the key properties of 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 531.69 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 52943720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).