4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal

C27H34N4O6 — CID 145069988

IUPAC4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(O)(CCC=O)N1Cc2c(NC(O)(O)c3ccccc3CN3CCOCC3)cccc2C1=O
InChIInChI=1S/C27H34N4O6/c1-19(28-2)26(34,11-6-14-32)31-18-22-21(25(31)33)8-5-10-24(22)29-27(35,36)23-9-4-3-7-20(23)17-30-12-15-37-16-13-30/h3-5,7-10,14,28-29,34-36H,1,6,11-13,15-18H2,2H3
InChIKeyROFTXGCQHRDHGG-UHFFFAOYSA-N
MW510.59 g/mol
LogP1.08
Rot. Bonds11

About 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal

4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal (PubChem CID 145069988) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal
PubChem CID145069988
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(O)(CCC=O)N1Cc2c(NC(O)(O)c3ccccc3CN3CCOCC3)cccc2C1=O
InChIInChI=1S/C27H34N4O6/c1-19(28-2)26(34,11-6-14-32)31-18-22-21(25(31)33)8-5-10-24(22)29-27(35,36)23-9-4-3-7-20(23)17-30-12-15-37-16-13-30/h3-5,7-10,14,28-29,34-36H,1,6,11-13,15-18H2,2H3
InChIKeyROFTXGCQHRDHGG-UHFFFAOYSA-N
XLogP1.08
TPSA134.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal
CID 145071027
2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
CID 145070006
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 130389182
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide
CID 142374590
2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292863
2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
CID 166797545
N-methyl-2-(morpholin-4-ylmethyl)benzamide
CID 83387497
2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070939
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
3-(morpholin-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 46778635
3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145071039

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal (CID 145069988) is 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal is C=C(NC)C(O)(CCC=O)N1Cc2c(NC(O)(O)c3ccccc3CN3CCOCC3)cccc2C1=O.
What is the InChIKey of 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal?
The InChIKey is ROFTXGCQHRDHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-19(28-2)26(34,11-6-14-32)31-18-22-21(25(31)33)8-5-10-24(22)29-27(35,36)23-9-4-3-7-20(23)17-30-12-15-37-16-13-30/h3-5,7-10,14,28-29,34-36H,1,6,11-13,15-18H2,2H3.
What are the key properties of 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal?
4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal has a molecular weight of 510.59 g/mol, XLogP of 1.08, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal is sourced from PubChem (CID 145069988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).