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

C28H28N2O5 — CID 34525016

IUPAC[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C28H28N2O5/c31-25(29-19-28(13-7-14-28)22-10-2-1-3-11-22)18-35-27(33)23-16-20-8-4-5-9-21(20)17-30(23)26(32)24-12-6-15-34-24/h1-6,8-12,15,23H,7,13-14,16-19H2,(H,29,31)/t23-/m0/s1
InChIKeyIWTNBHWWULRLDI-QHCPKHFHSA-N
MW472.54 g/mol
LogP3.63
Rot. Bonds7

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

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 34525016) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID34525016
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C28H28N2O5/c31-25(29-19-28(13-7-14-28)22-10-2-1-3-11-22)18-35-27(33)23-16-20-8-4-5-9-21(20)17-30(23)26(32)24-12-6-15-34-24/h1-6,8-12,15,23H,7,13-14,16-19H2,(H,29,31)/t23-/m0/s1
InChIKeyIWTNBHWWULRLDI-QHCPKHFHSA-N
XLogP3.63
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55361809
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399599
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399470
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399640
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937576
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399602
(4-cyanophenyl)methyl (3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2460726
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3877621
2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399499
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 34525016) is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IWTNBHWWULRLDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-25(29-19-28(13-7-14-28)22-10-2-1-3-11-22)18-35-27(33)23-16-20-8-4-5-9-21(20)17-30(23)26(32)24-12-6-15-34-24/h1-6,8-12,15,23H,7,13-14,16-19H2,(H,29,31)/t23-/m0/s1.
What are the key properties of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 34525016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).