N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide

C35H39N3O2 — CID 3430634

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C35H39N3O2/c39-33(36-14-12-24-6-2-1-3-7-24)31-19-30(10-11-32(31)38-15-13-28-8-4-5-9-29(28)23-38)37-34(40)35-20-25-16-26(21-35)18-27(17-25)22-35/h1-11,19,25-27H,12-18,20-23H2,(H,36,39)(H,37,40)
InChIKeyOWDJNDSEHNMXKK-UHFFFAOYSA-N
MW533.72 g/mol
LogP6.38
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide (PubChem CID 3430634) has the molecular formula C35H39N3O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
PubChem CID3430634
Molecular FormulaC35H39N3O2
Molecular Weight533.72 g/mol
Exact Mass533.30
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C35H39N3O2/c39-33(36-14-12-24-6-2-1-3-7-24)31-19-30(10-11-32(31)38-15-13-28-8-4-5-9-29(28)23-38)37-34(40)35-20-25-16-26(21-35)18-27(17-25)22-35/h1-11,19,25-27H,12-18,20-23H2,(H,36,39)(H,37,40)
InChIKeyOWDJNDSEHNMXKK-UHFFFAOYSA-N
XLogP6.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide
CID 3260048
5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
CID 3374190
5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
CID 42757351
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 1066393
5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
CID 3929280
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3928925
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 4304484
N-[3-(3-methoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 5189813
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
CID 4209117
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide
CID 3663772
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751472

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide (CID 3430634) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide is O=C(NCCc1ccccc1)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide?
The InChIKey is OWDJNDSEHNMXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O2/c39-33(36-14-12-24-6-2-1-3-7-24)31-19-30(10-11-32(31)38-15-13-28-8-4-5-9-29(28)23-38)37-34(40)35-20-25-16-26(21-35)18-27(17-25)22-35/h1-11,19,25-27H,12-18,20-23H2,(H,36,39)(H,37,40).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 3430634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).