N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide

C37H39N3O5 — CID 45487551

IUPACN-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C#N)c5)cc1)(C4)C3)CC2
InChIInChI=1S/C37H39N3O5/c1-43-32-14-27-10-11-40(21-28(27)15-33(32)44-2)35(42)37-18-25-12-26(19-37)17-36(16-25,23-37)29-6-8-31(9-7-29)45-22-34(41)39-30-5-3-4-24(13-30)20-38/h3-9,13-15,25-26H,10-12,16-19,21-23H2,1-2H3,(H,39,41)
InChIKeyAELBOLRAJBHJSP-UHFFFAOYSA-N
MW605.74 g/mol
LogP6.02
Rot. Bonds8

About N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide

N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide (PubChem CID 45487551) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide
PubChem CID45487551
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC NameN-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C#N)c5)cc1)(C4)C3)CC2
InChIInChI=1S/C37H39N3O5/c1-43-32-14-27-10-11-40(21-28(27)15-33(32)44-2)35(42)37-18-25-12-26(19-37)17-36(16-25,23-37)29-6-8-31(9-7-29)45-22-34(41)39-30-5-3-4-24(13-30)20-38/h3-9,13-15,25-26H,10-12,16-19,21-23H2,1-2H3,(H,39,41)
InChIKeyAELBOLRAJBHJSP-UHFFFAOYSA-N
XLogP6.02
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
CID 98301605
3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 109005500
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]phenyl] sulfamate
CID 24811561
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
2-[4-(1-adamantyl)phenoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]acetamide
CID 24811559
N-(3-cyanophenyl)-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 2578049
N-(3-cyanophenyl)adamantane-1-carboxamide
CID 7788359
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide (CID 45487551) is N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide is COc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C#N)c5)cc1)(C4)C3)CC2.
What is the InChIKey of N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide?
The InChIKey is AELBOLRAJBHJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-43-32-14-27-10-11-40(21-28(27)15-33(32)44-2)35(42)37-18-25-12-26(19-37)17-36(16-25,23-37)29-6-8-31(9-7-29)45-22-34(41)39-30-5-3-4-24(13-30)20-38/h3-9,13-15,25-26H,10-12,16-19,21-23H2,1-2H3,(H,39,41).
What are the key properties of N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide?
N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide has a molecular weight of 605.74 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide is sourced from PubChem (CID 45487551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).