N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C20H29N3O4 — CID 2088214

IUPACN-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC1CCCCC1)CC2
InChIInChI=1S/C20H29N3O4/c1-26-17-10-14-8-9-23(12-15(14)11-18(17)27-2)13-19(24)22-20(25)21-16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,21,22,24,25)
InChIKeyXMMVMQNESUNBQB-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.22
Rot. Bonds5

About N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 2088214) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID2088214
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC1CCCCC1)CC2
InChIInChI=1S/C20H29N3O4/c1-26-17-10-14-8-9-23(12-15(14)11-18(17)27-2)13-19(24)22-20(25)21-16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,21,22,24,25)
InChIKeyXMMVMQNESUNBQB-UHFFFAOYSA-N
XLogP2.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 2088214) is N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC1CCCCC1)CC2.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is XMMVMQNESUNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-26-17-10-14-8-9-23(12-15(14)11-18(17)27-2)13-19(24)22-20(25)21-16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,21,22,24,25).
What are the key properties of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 375.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 2088214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).