4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide

C23H25ClN2O3 — CID 86897624

IUPAC4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide
SMILESO=C(CNC(=O)C1(c2ccccc2Cl)CCOCC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25ClN2O3/c24-20-8-4-3-7-19(20)23(10-13-29-14-11-23)22(28)25-15-21(27)26-12-9-17-5-1-2-6-18(17)16-26/h1-8H,9-16H2,(H,25,28)
InChIKeyAYGHPQDOGMANTB-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.09
Rot. Bonds4

About 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide

4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide (PubChem CID 86897624) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide
PubChem CID86897624
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide
SMILESO=C(CNC(=O)C1(c2ccccc2Cl)CCOCC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25ClN2O3/c24-20-8-4-3-7-19(20)23(10-13-29-14-11-23)22(28)25-15-21(27)26-12-9-17-5-1-2-6-18(17)16-26/h1-8H,9-16H2,(H,25,28)
InChIKeyAYGHPQDOGMANTB-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110922752
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119238677
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111537805
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
CID 86882100
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111175540
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 108973602
N-(2-amino-1-cyclopropylethyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119615938

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide (CID 86897624) is 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide is O=C(CNC(=O)C1(c2ccccc2Cl)CCOCC1)N1CCc2ccccc2C1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide?
The InChIKey is AYGHPQDOGMANTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-20-8-4-3-7-19(20)23(10-13-29-14-11-23)22(28)25-15-21(27)26-12-9-17-5-1-2-6-18(17)16-26/h1-8H,9-16H2,(H,25,28).
What are the key properties of 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide?
4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide is sourced from PubChem (CID 86897624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).