2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide

C27H32N2O — CID 11618255

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide
SMILESO=C(CN1CCc2ccccc2C1)NC12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C27H32N2O/c30-25(18-29-11-10-22-6-4-5-7-23(22)17-29)28-27-15-20-12-21(16-27)14-26(13-20,19-27)24-8-2-1-3-9-24/h1-9,20-21H,10-19H2,(H,28,30)/t20-,21+,26?,27?
InChIKeyJPJCCBOTIZQEJA-FTRDYKAISA-N
MW400.57 g/mol
LogP4.45
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide (PubChem CID 11618255) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide
PubChem CID11618255
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide
SMILESO=C(CN1CCc2ccccc2C1)NC12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C27H32N2O/c30-25(18-29-11-10-22-6-4-5-7-23(22)17-29)28-27-15-20-12-21(16-27)14-26(13-20,19-27)24-8-2-1-3-9-24/h1-9,20-21H,10-19H2,(H,28,30)/t20-,21+,26?,27?
InChIKeyJPJCCBOTIZQEJA-FTRDYKAISA-N
XLogP4.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide (CID 11618255) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide is O=C(CN1CCc2ccccc2C1)NC12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide?
The InChIKey is JPJCCBOTIZQEJA-FTRDYKAISA-N. The full InChI is InChI=1S/C27H32N2O/c30-25(18-29-11-10-22-6-4-5-7-23(22)17-29)28-27-15-20-12-21(16-27)14-26(13-20,19-27)24-8-2-1-3-9-24/h1-9,20-21H,10-19H2,(H,28,30)/t20-,21+,26?,27?.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide has a molecular weight of 400.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide is sourced from PubChem (CID 11618255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).