2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C26H32N4O3 — CID 70077173

IUPAC2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCCC1c2ccc(NC(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCN1CC(=O)O
InChIInChI=1S/C26H32N4O3/c1-2-24-23-11-10-22(16-21(23)12-15-29(24)18-25(31)32)28-26(33)20-8-6-19(7-9-20)17-27-30-13-4-3-5-14-30/h6-11,16-17,24H,2-5,12-15,18H2,1H3,(H,28,33)(H,31,32)
InChIKeyWLYIFNNFFVXZDK-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.15
Rot. Bonds7

About 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 70077173) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID70077173
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCCC1c2ccc(NC(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCN1CC(=O)O
InChIInChI=1S/C26H32N4O3/c1-2-24-23-11-10-22(16-21(23)12-15-29(24)18-25(31)32)28-26(33)20-8-6-19(7-9-20)17-27-30-13-4-3-5-14-30/h6-11,16-17,24H,2-5,12-15,18H2,1H3,(H,28,33)(H,31,32)
InChIKeyWLYIFNNFFVXZDK-UHFFFAOYSA-N
XLogP4.15
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid with MolForge

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Related Compounds

2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 70074368
2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70074965
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70079029
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077513
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903
butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70078188
2-methoxyethyl 2-[7-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075938
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 70077173) is 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is CCC1c2ccc(NC(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCN1CC(=O)O.
What is the InChIKey of 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is WLYIFNNFFVXZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-24-23-11-10-22(16-21(23)12-15-29(24)18-25(31)32)28-26(33)20-8-6-19(7-9-20)17-27-30-13-4-3-5-14-30/h6-11,16-17,24H,2-5,12-15,18H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 448.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 70077173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).