N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide

C25H26ClN3O2 — CID 154857126

IUPACN-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cncc2ccccc12
InChIInChI=1S/C25H26ClN3O2/c1-5-22(30)29(16-18-11-7-9-13-21(18)26)23(24(31)28-25(2,3)4)20-15-27-14-17-10-6-8-12-19(17)20/h5-15,23H,1,16H2,2-4H3,(H,28,31)
InChIKeyZEBJZJBLIFBLIX-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.06
Rot. Bonds6

About N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide

N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide (PubChem CID 154857126) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide
PubChem CID154857126
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC NameN-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cncc2ccccc12
InChIInChI=1S/C25H26ClN3O2/c1-5-22(30)29(16-18-11-7-9-13-21(18)26)23(24(31)28-25(2,3)4)20-15-27-14-17-10-6-8-12-19(17)20/h5-15,23H,1,16H2,2-4H3,(H,28,31)
InChIKeyZEBJZJBLIFBLIX-UHFFFAOYSA-N
XLogP5.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
CID 1345
N-[(2r)-Butan-2-Yl]-1-(2-Chlorophenyl)-N-Methylisoquinoline-3-Carboxamide
CID 24839733
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide C-11
CID 450825
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
CID 6603767
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide
CID 13272374
N-sec-Butyl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 11500992
Dipeptidyl nitrile inhibitor, 16
CID 44224126
N-(5-chloro-7-fluoroisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
CID 169423269
MAT-POS-4223bc15-23
CID 156906307
4-(3-(2-chlorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068194
3-amino-2-(2-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031251

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide?
The IUPAC name of N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide (CID 154857126) is N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide is C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cncc2ccccc12.
What is the InChIKey of N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide?
The InChIKey is ZEBJZJBLIFBLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-5-22(30)29(16-18-11-7-9-13-21(18)26)23(24(31)28-25(2,3)4)20-15-27-14-17-10-6-8-12-19(17)20/h5-15,23H,1,16H2,2-4H3,(H,28,31).
What are the key properties of N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide?
N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 435.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-isoquinolin-4-yl-2-oxoethyl]-N-[(2-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 154857126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).