2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide

C27H27ClN4O — CID 20877371

IUPAC2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C27H27ClN4O/c28-23-11-12-25-24(17-23)27(21-8-2-1-3-9-21)30-32(25)19-26(33)29-14-6-15-31-16-13-20-7-4-5-10-22(20)18-31/h1-5,7-12,17H,6,13-16,18-19H2,(H,29,33)
InChIKeyILFFRQDWAUGGRH-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.92
Rot. Bonds7

About 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide

2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (PubChem CID 20877371) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
PubChem CID20877371
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C27H27ClN4O/c28-23-11-12-25-24(17-23)27(21-8-2-1-3-9-21)30-32(25)19-26(33)29-14-6-15-31-16-13-20-7-4-5-10-22(20)18-31/h1-5,7-12,17H,6,13-16,18-19H2,(H,29,33)
InChIKeyILFFRQDWAUGGRH-UHFFFAOYSA-N
XLogP4.92
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-3-phenylindazol-1-yl)-N-(3-methylbutyl)acetamide
CID 20877329
2-(5-chloro-3-phenylindazol-1-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20877332
N-butan-2-yl-2-(5-chloro-3-phenylindazol-1-yl)acetamide
CID 6620038
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide
CID 20877316
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
4-(5-chloro-3-phenylindazol-1-yl)-N-cycloheptylbutanamide
CID 20877509
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024567
N-(4-bromo-3-methylphenyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide
CID 20877339
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The IUPAC name of 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (CID 20877371) is 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The canonical SMILES for 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is O=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)NCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The InChIKey is ILFFRQDWAUGGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c28-23-11-12-25-24(17-23)27(21-8-2-1-3-9-21)30-32(25)19-26(33)29-14-6-15-31-16-13-20-7-4-5-10-22(20)18-31/h1-5,7-12,17H,6,13-16,18-19H2,(H,29,33).
What are the key properties of 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide has a molecular weight of 458.99 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is sourced from PubChem (CID 20877371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).