1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one

C21H24N2O4 — CID 89352000

IUPAC1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
SMILESC=C(N[C@@H](C)c1ccc(O)cc1)C(O)C(O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H24N2O4/c1-13(15-7-9-18(24)10-8-15)22-14(2)19(25)20(26)21(27)23-11-16-5-3-4-6-17(16)12-23/h3-10,13,19-20,22,24-26H,2,11-12H2,1H3/t13-,19?,20?/m0/s1
InChIKeyMPVIJTOQPVPIPS-LJLKPOLSSA-N
MW368.43 g/mol
LogP1.82
Rot. Bonds6

About 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one

1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one (PubChem CID 89352000) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
PubChem CID89352000
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
SMILESC=C(N[C@@H](C)c1ccc(O)cc1)C(O)C(O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H24N2O4/c1-13(15-7-9-18(24)10-8-15)22-14(2)19(25)20(26)21(27)23-11-16-5-3-4-6-17(16)12-23/h3-10,13,19-20,22,24-26H,2,11-12H2,1H3/t13-,19?,20?/m0/s1
InChIKeyMPVIJTOQPVPIPS-LJLKPOLSSA-N
XLogP1.82
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide
CID 23584992
(2R,3R)-N-[(1R)-1-(4-benzylphenyl)ethyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;ethane
CID 143479213
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
CID 143154945
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide
CID 70330156
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one (CID 89352000) is 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one is C=C(N[C@@H](C)c1ccc(O)cc1)C(O)C(O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one?
The InChIKey is MPVIJTOQPVPIPS-LJLKPOLSSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(15-7-9-18(24)10-8-15)22-14(2)19(25)20(26)21(27)23-11-16-5-3-4-6-17(16)12-23/h3-10,13,19-20,22,24-26H,2,11-12H2,1H3/t13-,19?,20?/m0/s1.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one?
1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one has a molecular weight of 368.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one is sourced from PubChem (CID 89352000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).