3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide

C25H29N3O5 — CID 55887724

IUPAC3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C25H29N3O5/c1-25(16-19-6-2-3-8-21(19)23(30)33-25)24(31)26-17-18-5-4-7-20(15-18)27-22(29)9-10-28-11-13-32-14-12-28/h2-8,15H,9-14,16-17H2,1H3,(H,26,31)(H,27,29)
InChIKeySLDPTJYYKRWASH-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.14
Rot. Bonds7

About 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide

3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55887724) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55887724
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C25H29N3O5/c1-25(16-19-6-2-3-8-21(19)23(30)33-25)24(31)26-17-18-5-4-7-20(15-18)27-22(29)9-10-28-11-13-32-14-12-28/h2-8,15H,9-14,16-17H2,1H3,(H,26,31)(H,27,29)
InChIKeySLDPTJYYKRWASH-UHFFFAOYSA-N
XLogP2.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(4-chlorophenyl)-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]cyclobutane-1-carboxamide
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3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
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CID 111000690
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N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide (CID 55887724) is 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is SLDPTJYYKRWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(16-19-6-2-3-8-21(19)23(30)33-25)24(31)26-17-18-5-4-7-20(15-18)27-22(29)9-10-28-11-13-32-14-12-28/h2-8,15H,9-14,16-17H2,1H3,(H,26,31)(H,27,29).
What are the key properties of 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55887724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).