(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide

C26H31N3O5 — CID 130434102

IUPAC(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide
SMILES[2H]C([2H])(C(C)=O)C([2H])([2H])[C@@]([2H])(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O
InChIInChI=1S/C26H31N3O5/c1-18(30)5-10-23(25(27)31)29-16-22-21(26(29)32)3-2-4-24(22)34-17-20-8-6-19(7-9-20)15-28-11-13-33-14-12-28/h2-4,6-9,23H,5,10-17H2,1H3,(H2,27,31)/t23-/m0/s1/i5D2,10D2,23D
InChIKeyLITHOXHZOQZJRP-OFRPQYSRSA-N
MW470.58 g/mol
LogP2.28
Rot. Bonds10

About (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide

(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide (PubChem CID 130434102) has the molecular formula C26H31N3O5 and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide
PubChem CID130434102
Molecular FormulaC26H31N3O5
Molecular Weight470.58 g/mol
Exact Mass470.26
IUPAC Name(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide
SMILES[2H]C([2H])(C(C)=O)C([2H])([2H])[C@@]([2H])(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O
InChIInChI=1S/C26H31N3O5/c1-18(30)5-10-23(25(27)31)29-16-22-21(26(29)32)3-2-4-24(22)34-17-20-8-6-19(7-9-20)15-28-11-13-33-14-12-28/h2-4,6-9,23H,5,10-17H2,1H3,(H2,27,31)/t23-/m0/s1/i5D2,10D2,23D
InChIKeyLITHOXHZOQZJRP-OFRPQYSRSA-N
XLogP2.28
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292752
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 129236680
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849
1-deuterio-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582759
CID 144674106
CID 144674106
N-[2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
CID 130389130
(5S)-3,3,4,4,5-pentadeuterio-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118583001
CID 144673980
CID 144673980
3,3,5-trideuterio-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 77107517
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide?
The IUPAC name of (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide (CID 130434102) is (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide.
What is the SMILES notation for (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide?
The canonical SMILES for (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide is [2H]C([2H])(C(C)=O)C([2H])([2H])[C@@]([2H])(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O.
What is the InChIKey of (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide?
The InChIKey is LITHOXHZOQZJRP-OFRPQYSRSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-18(30)5-10-23(25(27)31)29-16-22-21(26(29)32)3-2-4-24(22)34-17-20-8-6-19(7-9-20)15-28-11-13-33-14-12-28/h2-4,6-9,23H,5,10-17H2,1H3,(H2,27,31)/t23-/m0/s1/i5D2,10D2,23D.
What are the key properties of (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide?
(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide has a molecular weight of 470.58 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide is sourced from PubChem (CID 130434102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).