1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one

C24H29NO3 — CID 59863269

IUPAC1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one
SMILESC=C(CCC)C(=O)CC1NCCc2cc(OCc3ccccc3)c(OC)cc21
InChIInChI=1S/C24H29NO3/c1-4-8-17(2)22(26)15-21-20-14-23(27-3)24(13-19(20)11-12-25-21)28-16-18-9-6-5-7-10-18/h5-7,9-10,13-14,21,25H,2,4,8,11-12,15-16H2,1,3H3
InChIKeyZWIDACRWDSDRNC-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.78
Rot. Bonds9

About 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one

1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one (PubChem CID 59863269) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one
PubChem CID59863269
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one
SMILESC=C(CCC)C(=O)CC1NCCc2cc(OCc3ccccc3)c(OC)cc21
InChIInChI=1S/C24H29NO3/c1-4-8-17(2)22(26)15-21-20-14-23(27-3)24(13-19(20)11-12-25-21)28-16-18-9-6-5-7-10-18/h5-7,9-10,13-14,21,25H,2,4,8,11-12,15-16H2,1,3H3
InChIKeyZWIDACRWDSDRNC-UHFFFAOYSA-N
XLogP4.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one with MolForge

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Related Compounds

7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313
1-(2-ethoxy-3-methoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4694196
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
1-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 90073381
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol
CID 156705593
7-ethoxy-6-methoxy-1-(3-methoxy-2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933413
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
1-(2,5-dimethylphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5035966

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one?
The IUPAC name of 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one (CID 59863269) is 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one.
What is the SMILES notation for 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one?
The canonical SMILES for 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one is C=C(CCC)C(=O)CC1NCCc2cc(OCc3ccccc3)c(OC)cc21.
What is the InChIKey of 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one?
The InChIKey is ZWIDACRWDSDRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-4-8-17(2)22(26)15-21-20-14-23(27-3)24(13-19(20)11-12-25-21)28-16-18-9-6-5-7-10-18/h5-7,9-10,13-14,21,25H,2,4,8,11-12,15-16H2,1,3H3.
What are the key properties of 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one?
1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one has a molecular weight of 379.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one is sourced from PubChem (CID 59863269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).