[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate

C20H18N2O3 — CID 95905271

IUPAC[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate
SMILESCC(=O)Nc1cccc([C@H](C)OC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C20H18N2O3/c1-13(16-7-5-8-17(12-16)22-14(2)23)25-20(24)19-18-9-4-3-6-15(18)10-11-21-19/h3-13H,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyRWKOUFJHGRDCPT-ZDUSSCGKSA-N
MW334.38 g/mol
LogP4.11
Rot. Bonds4

About [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate

[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate (PubChem CID 95905271) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate
PubChem CID95905271
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate
SMILESCC(=O)Nc1cccc([C@H](C)OC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C20H18N2O3/c1-13(16-7-5-8-17(12-16)22-14(2)23)25-20(24)19-18-9-4-3-6-15(18)10-11-21-19/h3-13H,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyRWKOUFJHGRDCPT-ZDUSSCGKSA-N
XLogP4.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl isoquinoline-1-carboxylate
CID 57319572
1-(3-acetamidophenyl)ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 75395078
1-(3-acetamidophenyl)ethyl 8-oxononanoate
CID 75456297
2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide
CID 166435788
1-(3-acetamidophenyl)ethyl 2-phenylsulfanylpropanoate
CID 86825391
N-[1-(3-acetamidophenyl)ethyl]-4-naphthalen-1-yloxybutanamide
CID 55710931
N-[3-[(1R)-1-[(4-methoxy-2-pyridinyl)methylamino]ethyl]phenyl]acetamide
CID 99854055
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317
[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate
CID 95152601
[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 11461591
1-(3-acetamidophenyl)ethyl 3-(ethoxycarbonylamino)propanoate
CID 47076060
N-[3-[1-[3-(2-methoxyethoxy)propylamino]ethyl]phenyl]acetamide
CID 43206933

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate?
The IUPAC name of [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate (CID 95905271) is [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate.
What is the SMILES notation for [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate?
The canonical SMILES for [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate is CC(=O)Nc1cccc([C@H](C)OC(=O)c2nccc3ccccc23)c1.
What is the InChIKey of [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate?
The InChIKey is RWKOUFJHGRDCPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13(16-7-5-8-17(12-16)22-14(2)23)25-20(24)19-18-9-4-3-6-15(18)10-11-21-19/h3-13H,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate?
[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate is sourced from PubChem (CID 95905271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).