N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide

C32H31IN2O3 — CID 21064785

IUPACN-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide
SMILESCC(=O)Nc1ccc(CC2NCCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc32)cc1I
InChIInChI=1S/C32H31IN2O3/c1-22(36)35-29-13-12-25(16-28(29)33)17-30-27-19-32(38-21-24-10-6-3-7-11-24)31(18-26(27)14-15-34-30)37-20-23-8-4-2-5-9-23/h2-13,16,18-19,30,34H,14-15,17,20-21H2,1H3,(H,35,36)
InChIKeyNHCIDPRBZXXEEJ-UHFFFAOYSA-N
MW618.52 g/mol
LogP6.84
Rot. Bonds9

About N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide

N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide (PubChem CID 21064785) has the molecular formula C32H31IN2O3 and a molecular weight of 618.52 g/mol. Its IUPAC name is N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide
PubChem CID21064785
Molecular FormulaC32H31IN2O3
Molecular Weight618.52 g/mol
Exact Mass618.14
IUPAC NameN-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide
SMILESCC(=O)Nc1ccc(CC2NCCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc32)cc1I
InChIInChI=1S/C32H31IN2O3/c1-22(36)35-29-13-12-25(16-28(29)33)17-30-27-19-32(38-21-24-10-6-3-7-11-24)31(18-26(27)14-15-34-30)37-20-23-8-4-2-5-9-23/h2-13,16,18-19,30,34H,14-15,17,20-21H2,1H3,(H,35,36)
InChIKeyNHCIDPRBZXXEEJ-UHFFFAOYSA-N
XLogP6.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide 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
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3013964
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
[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol
CID 156705593
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
CID 69307329
1-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methylidenehexan-2-one
CID 59863269
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21064790
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide?
The IUPAC name of N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide (CID 21064785) is N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide.
What is the SMILES notation for N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide?
The canonical SMILES for N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide is CC(=O)Nc1ccc(CC2NCCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc32)cc1I.
What is the InChIKey of N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide?
The InChIKey is NHCIDPRBZXXEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31IN2O3/c1-22(36)35-29-13-12-25(16-28(29)33)17-30-27-19-32(38-21-24-10-6-3-7-11-24)31(18-26(27)14-15-34-30)37-20-23-8-4-2-5-9-23/h2-13,16,18-19,30,34H,14-15,17,20-21H2,1H3,(H,35,36).
What are the key properties of N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide?
N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide has a molecular weight of 618.52 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-iodophenyl]acetamide is sourced from PubChem (CID 21064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).