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

C27H34N4O4 — CID 70078188

IUPACbutyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O4/c1-2-3-14-35-26(32)20-30-11-10-22-8-9-25(17-24(22)19-30)29-27(33)23-6-4-21(5-7-23)18-28-31-12-15-34-16-13-31/h4-9,17-18H,2-3,10-16,19-20H2,1H3,(H,29,33)
InChIKeyVDSQEJVNUROJCI-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.31
Rot. Bonds9

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

butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 70078188) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID70078188
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Namebutyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O4/c1-2-3-14-35-26(32)20-30-11-10-22-8-9-25(17-24(22)19-30)29-27(33)23-6-4-21(5-7-23)18-28-31-12-15-34-16-13-31/h4-9,17-18H,2-3,10-16,19-20H2,1H3,(H,29,33)
InChIKeyVDSQEJVNUROJCI-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076914
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076627
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256

Frequently Asked Questions

What is the IUPAC name of butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 70078188) is butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CCCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1.
What is the InChIKey of butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is VDSQEJVNUROJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-2-3-14-35-26(32)20-30-11-10-22-8-9-25(17-24(22)19-30)29-27(33)23-6-4-21(5-7-23)18-28-31-12-15-34-16-13-31/h4-9,17-18H,2-3,10-16,19-20H2,1H3,(H,29,33).
What are the key properties of butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 478.59 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 70078188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).