N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide

C30H29N3O2 — CID 157223690

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2cccc([C@@H]3C[C@H]3C(=O)Cc3ccc4cnccc4c3)c2)cc1
InChIInChI=1S/C30H29N3O2/c1-33(2)26-10-7-20(8-11-26)18-32-30(35)24-5-3-4-23(16-24)27-17-28(27)29(34)15-21-6-9-25-19-31-13-12-22(25)14-21/h3-14,16,19,27-28H,15,17-18H2,1-2H3,(H,32,35)/t27-,28+/m0/s1
InChIKeyATHGYZKERZPRFV-WUFINQPMSA-N
MW463.58 g/mol
LogP5.15
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide

N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide (PubChem CID 157223690) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide
PubChem CID157223690
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2cccc([C@@H]3C[C@H]3C(=O)Cc3ccc4cnccc4c3)c2)cc1
InChIInChI=1S/C30H29N3O2/c1-33(2)26-10-7-20(8-11-26)18-32-30(35)24-5-3-4-23(16-24)27-17-28(27)29(34)15-21-6-9-25-19-31-13-12-22(25)14-21/h3-14,16,19,27-28H,15,17-18H2,1-2H3,(H,32,35)/t27-,28+/m0/s1
InChIKeyATHGYZKERZPRFV-WUFINQPMSA-N
XLogP5.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
CID 157088276
methyl 3-[2-(2-naphthalen-2-ylacetyl)cyclopropyl]benzoate
CID 161270022
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one
CID 169424755
2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
CID 159296844
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
CID 149052373
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 107037855
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
N-ethylisoquinoline-6-carboxamide
CID 110485080

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide (CID 157223690) is N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide is CN(C)c1ccc(CNC(=O)c2cccc([C@@H]3C[C@H]3C(=O)Cc3ccc4cnccc4c3)c2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide?
The InChIKey is ATHGYZKERZPRFV-WUFINQPMSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-33(2)26-10-7-20(8-11-26)18-32-30(35)24-5-3-4-23(16-24)27-17-28(27)29(34)15-21-6-9-25-19-31-13-12-22(25)14-21/h3-14,16,19,27-28H,15,17-18H2,1-2H3,(H,32,35)/t27-,28+/m0/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide is sourced from PubChem (CID 157223690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).