methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate

C22H25NO4 — CID 10785194

IUPACmethyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate
SMILESCOC(=O)CN1CCc2cc(OCc3ccccc3)cc3c2C1CCC3O
InChIInChI=1S/C22H25NO4/c1-26-21(25)13-23-10-9-16-11-17(27-14-15-5-3-2-4-6-15)12-18-20(24)8-7-19(23)22(16)18/h2-6,11-12,19-20,24H,7-10,13-14H2,1H3
InChIKeyBISMSTGZWPCQRG-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate

methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate (PubChem CID 10785194) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate
PubChem CID10785194
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate
SMILESCOC(=O)CN1CCc2cc(OCc3ccccc3)cc3c2C1CCC3O
InChIInChI=1S/C22H25NO4/c1-26-21(25)13-23-10-9-16-11-17(27-14-15-5-3-2-4-6-15)12-18-20(24)8-7-19(23)22(16)18/h2-6,11-12,19-20,24H,7-10,13-14H2,1H3
InChIKeyBISMSTGZWPCQRG-UHFFFAOYSA-N
XLogP3.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate with MolForge

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Related Compounds

methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate
CID 10615578
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
CID 90765663
methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 134579575
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568
(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
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
methyl 2-[2-(benzylamino)piperidin-1-yl]acetate
CID 67707664
7-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 166633236

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate?
The IUPAC name of methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate (CID 10785194) is methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate.
What is the SMILES notation for methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate?
The canonical SMILES for methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate is COC(=O)CN1CCc2cc(OCc3ccccc3)cc3c2C1CCC3O.
What is the InChIKey of methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate?
The InChIKey is BISMSTGZWPCQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-21(25)13-23-10-9-16-11-17(27-14-15-5-3-2-4-6-15)12-18-20(24)8-7-19(23)22(16)18/h2-6,11-12,19-20,24H,7-10,13-14H2,1H3.
What are the key properties of methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate?
methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate has a molecular weight of 367.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-hydroxy-5-phenylmethoxy-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl)acetate is sourced from PubChem (CID 10785194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).