ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C25H30N4O4 — CID 70076903

IUPACethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C25H30N4O4/c1-2-33-24(30)18-28-10-9-20-7-8-23(15-22(20)17-28)27-25(31)21-5-3-19(4-6-21)16-26-29-11-13-32-14-12-29/h3-8,15-16H,2,9-14,17-18H2,1H3,(H,27,31)
InChIKeyBHXVGJGKZIADQI-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.53
Rot. Bonds7

About ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 70076903) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID70076903
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C25H30N4O4/c1-2-33-24(30)18-28-10-9-20-7-8-23(15-22(20)17-28)27-25(31)21-5-3-19(4-6-21)16-26-29-11-13-32-14-12-29/h3-8,15-16H,2,9-14,17-18H2,1H3,(H,27,31)
InChIKeyBHXVGJGKZIADQI-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate with MolForge

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Related Compounds

butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70078188
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076914
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076627
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 70076903) is ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1.
What is the InChIKey of ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is BHXVGJGKZIADQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-2-33-24(30)18-28-10-9-20-7-8-23(15-22(20)17-28)27-25(31)21-5-3-19(4-6-21)16-26-29-11-13-32-14-12-29/h3-8,15-16H,2,9-14,17-18H2,1H3,(H,27,31).
What are the key properties of ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 450.54 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 70076903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).