N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide

C29H39N3O2 — CID 42751232

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C29H39N3O2/c1-3-5-11-22(4-2)28(33)30-25-14-15-27(26(20-25)29(34)31-17-9-6-10-18-31)32-19-16-23-12-7-8-13-24(23)21-32/h7-8,12-15,20,22H,3-6,9-11,16-19,21H2,1-2H3,(H,30,33)
InChIKeyAMWQYXIOTFTOHE-UHFFFAOYSA-N
MW461.65 g/mol
LogP6.03
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide (PubChem CID 42751232) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide
PubChem CID42751232
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C29H39N3O2/c1-3-5-11-22(4-2)28(33)30-25-14-15-27(26(20-25)29(34)31-17-9-6-10-18-31)32-19-16-23-12-7-8-13-24(23)21-32/h7-8,12-15,20,22H,3-6,9-11,16-19,21H2,1-2H3,(H,30,33)
InChIKeyAMWQYXIOTFTOHE-UHFFFAOYSA-N
XLogP6.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide
CID 42751242
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42751226
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
CID 1064216
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 3538442
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
CID 1054125
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 1064221
1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 1064229
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
CID 1054098
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 1063885
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054111
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide (CID 42751232) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide is CCCCC(CC)C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide?
The InChIKey is AMWQYXIOTFTOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-3-5-11-22(4-2)28(33)30-25-14-15-27(26(20-25)29(34)31-17-9-6-10-18-31)32-19-16-23-12-7-8-13-24(23)21-32/h7-8,12-15,20,22H,3-6,9-11,16-19,21H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide has a molecular weight of 461.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 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-(piperidine-1-carbonyl)phenyl]-2-ethylhexanamide is sourced from PubChem (CID 42751232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).