[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H26N2O5 — CID 55938035

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NC1CCCc2ccccc21
InChIInChI=1S/C27H26N2O5/c30-25(28-22-12-5-10-18-7-3-4-11-21(18)22)17-34-27(32)23-15-19-8-1-2-9-20(19)16-29(23)26(31)24-13-6-14-33-24/h1-4,6-9,11,13-14,22-23H,5,10,12,15-17H2,(H,28,30)/t22?,23-/m0/s1
InChIKeyJLGBKQCBCNCZSU-WCSIJFPASA-N
MW458.51 g/mol
LogP3.58
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55938035) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55938035
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NC1CCCc2ccccc21
InChIInChI=1S/C27H26N2O5/c30-25(28-22-12-5-10-18-7-3-4-11-21(18)22)17-34-27(32)23-15-19-8-1-2-9-20(19)16-29(23)26(31)24-13-6-14-33-24/h1-4,6-9,11,13-14,22-23H,5,10,12,15-17H2,(H,28,30)/t22?,23-/m0/s1
InChIKeyJLGBKQCBCNCZSU-WCSIJFPASA-N
XLogP3.58
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 34525016
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55361809
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399599
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2410575
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399640
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553371
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937576
2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2410577
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937153
(4-cyanophenyl)methyl (3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2460726

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55938035) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JLGBKQCBCNCZSU-WCSIJFPASA-N. The full InChI is InChI=1S/C27H26N2O5/c30-25(28-22-12-5-10-18-7-3-4-11-21(18)22)17-34-27(32)23-15-19-8-1-2-9-20(19)16-29(23)26(31)24-13-6-14-33-24/h1-4,6-9,11,13-14,22-23H,5,10,12,15-17H2,(H,28,30)/t22?,23-/m0/s1.
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55938035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).