ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H25NO3 — CID 70694139

IUPACethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)C1CCCc2ccccc21
InChIInChI=1S/C23H25NO3/c1-2-27-23(26)21-14-17-9-3-4-10-18(17)15-24(21)22(25)20-13-7-11-16-8-5-6-12-19(16)20/h3-6,8-10,12,20-21H,2,7,11,13-15H2,1H3
InChIKeyWJPODXNCZRPNIO-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.62
Rot. Bonds3

About ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70694139) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70694139
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Nameethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)C1CCCc2ccccc21
InChIInChI=1S/C23H25NO3/c1-2-27-23(26)21-14-17-9-3-4-10-18(17)15-24(21)22(25)20-13-7-11-16-8-5-6-12-19(16)20/h3-6,8-10,12,20-21H,2,7,11,13-15H2,1H3
InChIKeyWJPODXNCZRPNIO-UHFFFAOYSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70694139) is ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)C1CCCc2ccccc21.
What is the InChIKey of ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is WJPODXNCZRPNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-27-23(26)21-14-17-9-3-4-10-18(17)15-24(21)22(25)20-13-7-11-16-8-5-6-12-19(16)20/h3-6,8-10,12,20-21H,2,7,11,13-15H2,1H3.
What are the key properties of ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).