N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H17ClN2O4 — CID 43328770

IUPACN-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(=O)CCl)CC2
InChIInChI=1S/C14H17ClN2O4/c1-20-11-5-9-3-4-17(14(19)16-13(18)7-15)8-10(9)6-12(11)21-2/h5-6H,3-4,7-8H2,1-2H3,(H,16,18,19)
InChIKeyAOTNQRDYUBSXCX-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.54
Rot. Bonds3

About N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 43328770) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID43328770
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC NameN-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(=O)CCl)CC2
InChIInChI=1S/C14H17ClN2O4/c1-20-11-5-9-3-4-17(14(19)16-13(18)7-15)8-10(9)6-12(11)21-2/h5-6H,3-4,7-8H2,1-2H3,(H,16,18,19)
InChIKeyAOTNQRDYUBSXCX-UHFFFAOYSA-N
XLogP1.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
N-(2-chloro-4,6-dimethylphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108990632
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 43328770) is N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NC(=O)CCl)CC2.
What is the InChIKey of N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is AOTNQRDYUBSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-20-11-5-9-3-4-17(14(19)16-13(18)7-15)8-10(9)6-12(11)21-2/h5-6H,3-4,7-8H2,1-2H3,(H,16,18,19).
What are the key properties of N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 312.75 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 43328770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).