(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one

C28H29NO3 — CID 132604775

IUPAC(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
SMILESCOc1ccc(CN2C(=O)c3cc(OC)ccc3[C@H]3C[C@]32CCCc2ccccc2)cc1
InChIInChI=1S/C28H29NO3/c1-31-22-12-10-21(11-13-22)19-29-27(30)25-17-23(32-2)14-15-24(25)26-18-28(26,29)16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,26H,6,9,16,18-19H2,1-2H3/t26-,28-/m1/s1
InChIKeyPBRFUCSWAULYKH-IXCJQBJRSA-N
MW427.54 g/mol
LogP5.61
Rot. Bonds8

About (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one

(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one (PubChem CID 132604775) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one.

Molecular Properties

Compound Name(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
PubChem CID132604775
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
SMILESCOc1ccc(CN2C(=O)c3cc(OC)ccc3[C@H]3C[C@]32CCCc2ccccc2)cc1
InChIInChI=1S/C28H29NO3/c1-31-22-12-10-21(11-13-22)19-29-27(30)25-17-23(32-2)14-15-24(25)26-18-28(26,29)16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,26H,6,9,16,18-19H2,1-2H3/t26-,28-/m1/s1
InChIKeyPBRFUCSWAULYKH-IXCJQBJRSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 132604769
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-bis(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 139090897
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
[1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 42558104
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 3661659
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3S,4R)-3-fluoro-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 10644055
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492

Frequently Asked Questions

What is the IUPAC name of (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The IUPAC name of (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one (CID 132604775) is (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one.
What is the SMILES notation for (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The canonical SMILES for (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one is COc1ccc(CN2C(=O)c3cc(OC)ccc3[C@H]3C[C@]32CCCc2ccccc2)cc1.
What is the InChIKey of (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The InChIKey is PBRFUCSWAULYKH-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H29NO3/c1-31-22-12-10-21(11-13-22)19-29-27(30)25-17-23(32-2)14-15-24(25)26-18-28(26,29)16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,26H,6,9,16,18-19H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one has a molecular weight of 427.54 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one is sourced from PubChem (CID 132604775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).