3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide

C37H41N3O6 — CID 45487549

IUPAC3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C(N)=O)c5)cc1)(C4)C3)CC2
InChIInChI=1S/C37H41N3O6/c1-44-31-14-25-10-11-40(20-27(25)15-32(31)45-2)35(43)37-18-23-12-24(19-37)17-36(16-23,22-37)28-6-8-30(9-7-28)46-21-33(41)39-29-5-3-4-26(13-29)34(38)42/h3-9,13-15,23-24H,10-12,16-22H2,1-2H3,(H2,38,42)(H,39,41)
InChIKeyMHZKVOLHSBIANC-UHFFFAOYSA-N
MW623.75 g/mol
LogP5.24
Rot. Bonds9

About 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide

3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide (PubChem CID 45487549) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide
PubChem CID45487549
Molecular FormulaC37H41N3O6
Molecular Weight623.75 g/mol
Exact Mass623.30
IUPAC Name3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C(N)=O)c5)cc1)(C4)C3)CC2
InChIInChI=1S/C37H41N3O6/c1-44-31-14-25-10-11-40(20-27(25)15-32(31)45-2)35(43)37-18-23-12-24(19-37)17-36(16-23,22-37)28-6-8-30(9-7-28)46-21-33(41)39-29-5-3-4-26(13-29)34(38)42/h3-9,13-15,23-24H,10-12,16-22H2,1-2H3,(H2,38,42)(H,39,41)
InChIKeyMHZKVOLHSBIANC-UHFFFAOYSA-N
XLogP5.24
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide with MolForge

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Related Compounds

3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 9917447
2-benzamido-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 15511439
KOR agonist SLL-039
CID 155520586
2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(3-methylphenyl)acetamide
CID 2151930
2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(3-methylphenyl)acetamide
CID 4572321
3-[2-(4-Adamant-1-yl-phenoxy)-acetylamino]-benzoic acid methyl ester
CID 3906683
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 10052927
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide
CID 10099120
3-[2-(4-Adamantan-1-yl-phenoxy)acetyl-amino]-benzamide
CID 16124850
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide
CID 22004499
Benzamide, 3,4-dimethoxy-N-[[3-[[(1,2,3,4-tetrahydro-7-isoquinolinyl)amino]carbonyl]phenyl]methyl]-
CID 25057409
3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin-6-ylcarbamoyl)-benzyl]-benzamide
CID 25057668

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide?
The IUPAC name of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide (CID 45487549) is 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide.
What is the SMILES notation for 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide?
The canonical SMILES for 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide is COc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C(N)=O)c5)cc1)(C4)C3)CC2.
What is the InChIKey of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide?
The InChIKey is MHZKVOLHSBIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-44-31-14-25-10-11-40(20-27(25)15-32(31)45-2)35(43)37-18-23-12-24(19-37)17-36(16-23,22-37)28-6-8-30(9-7-28)46-21-33(41)39-29-5-3-4-26(13-29)34(38)42/h3-9,13-15,23-24H,10-12,16-22H2,1-2H3,(H2,38,42)(H,39,41).
What are the key properties of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide?
3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide has a molecular weight of 623.75 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide is sourced from PubChem (CID 45487549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).