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

C25H30N4O3 — CID 70052652

IUPACmethyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCOC(=O)CN1CCc2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2C1N
InChIInChI=1S/C25H30N4O3/c1-32-23(30)17-28-14-11-19-9-10-21(15-22(19)25(28)26)24(31)20-7-5-18(6-8-20)16-27-29-12-3-2-4-13-29/h5-10,15-16,25H,2-4,11-14,17,26H2,1H3
InChIKeyVCLCNAMJHQOVQQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.73
Rot. Bonds6

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

methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 70052652) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID70052652
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Namemethyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCOC(=O)CN1CCc2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2C1N
InChIInChI=1S/C25H30N4O3/c1-32-23(30)17-28-14-11-19-9-10-21(15-22(19)25(28)26)24(31)20-7-5-18(6-8-20)16-27-29-12-3-2-4-13-29/h5-10,15-16,25H,2-4,11-14,17,26H2,1H3
InChIKeyVCLCNAMJHQOVQQ-UHFFFAOYSA-N
XLogP2.73
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 70052652) is methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is COC(=O)CN1CCc2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2C1N.
What is the InChIKey of methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is VCLCNAMJHQOVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-32-23(30)17-28-14-11-19-9-10-21(15-22(19)25(28)26)24(31)20-7-5-18(6-8-20)16-27-29-12-3-2-4-13-29/h5-10,15-16,25H,2-4,11-14,17,26H2,1H3.
What are the key properties of methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 434.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 70052652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).