2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C22H21ClN4O2 — CID 154725090

IUPAC2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1cnc[nH]1
InChIInChI=1S/C22H21ClN4O2/c1-26(20-11-24-14-25-20)22(29)16-7-8-18-17(9-16)12-27(21(28)10-23)13-19(18)15-5-3-2-4-6-15/h2-9,11,14,19H,10,12-13H2,1H3,(H,24,25)
InChIKeyAMCDCOBJDDWCGF-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.40
Rot. Bonds4

About 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 154725090) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID154725090
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1cnc[nH]1
InChIInChI=1S/C22H21ClN4O2/c1-26(20-11-24-14-25-20)22(29)16-7-8-18-17(9-16)12-27(21(28)10-23)13-19(18)15-5-3-2-4-6-15/h2-9,11,14,19H,10,12-13H2,1H3,(H,24,25)
InChIKeyAMCDCOBJDDWCGF-UHFFFAOYSA-N
XLogP3.40
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 154725090) is 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1cnc[nH]1.
What is the InChIKey of 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is AMCDCOBJDDWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-26(20-11-24-14-25-20)22(29)16-7-8-18-17(9-16)12-27(21(28)10-23)13-19(18)15-5-3-2-4-6-15/h2-9,11,14,19H,10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 154725090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).