2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C27H34N4O4 — CID 70074368

IUPAC2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCOCCC1c2ccc(C(=O)Nc3ccc(C=NN4CCCCC4)cc3)cc2CCN1CC(=O)O
InChIInChI=1S/C27H34N4O4/c1-35-16-12-25-24-10-7-22(17-21(24)11-15-30(25)19-26(32)33)27(34)29-23-8-5-20(6-9-23)18-28-31-13-3-2-4-14-31/h5-10,17-18,25H,2-4,11-16,19H2,1H3,(H,29,34)(H,32,33)
InChIKeyBRHJZDHWEKCGBG-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.78
Rot. Bonds9

About 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 70074368) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID70074368
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCOCCC1c2ccc(C(=O)Nc3ccc(C=NN4CCCCC4)cc3)cc2CCN1CC(=O)O
InChIInChI=1S/C27H34N4O4/c1-35-16-12-25-24-10-7-22(17-21(24)11-15-30(25)19-26(32)33)27(34)29-23-8-5-20(6-9-23)18-28-31-13-3-2-4-14-31/h5-10,17-18,25H,2-4,11-16,19H2,1H3,(H,29,34)(H,32,33)
InChIKeyBRHJZDHWEKCGBG-UHFFFAOYSA-N
XLogP3.78
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 70077173
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70079029
2-methoxyethyl 2-[7-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075938
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70074965
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70076947
2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051199
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 70074368) is 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is COCCC1c2ccc(C(=O)Nc3ccc(C=NN4CCCCC4)cc3)cc2CCN1CC(=O)O.
What is the InChIKey of 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is BRHJZDHWEKCGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-35-16-12-25-24-10-7-22(17-21(24)11-15-30(25)19-26(32)33)27(34)29-23-8-5-20(6-9-23)18-28-31-13-3-2-4-14-31/h5-10,17-18,25H,2-4,11-16,19H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 70074368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).