ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H22N2O3 — CID 70692094

IUPACethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H22N2O3/c1-2-28-22(26)21-14-17-9-3-4-10-18(17)15-25(21)23(27)24-20-13-7-11-16-8-5-6-12-19(16)20/h3-13,21H,2,14-15H2,1H3,(H,24,27)
InChIKeyNKSHVIJSFVSXPG-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.36
Rot. Bonds3

About ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70692094) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70692094
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Nameethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H22N2O3/c1-2-28-22(26)21-14-17-9-3-4-10-18(17)15-25(21)23(27)24-20-13-7-11-16-8-5-6-12-19(16)20/h3-13,21H,2,14-15H2,1H3,(H,24,27)
InChIKeyNKSHVIJSFVSXPG-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70692094) is ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NKSHVIJSFVSXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-2-28-22(26)21-14-17-9-3-4-10-18(17)15-25(21)23(27)24-20-13-7-11-16-8-5-6-12-19(16)20/h3-13,21H,2,14-15H2,1H3,(H,24,27).
What are the key properties of ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70692094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).