1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one

C25H26N3O2+ — CID 7272314

IUPAC1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
SMILESC[C@@H]1C[NH+](CN2C(=O)/C(=N\c3ccc4ccccc4c3)c3ccccc32)C[C@H](C)O1
InChIInChI=1S/C25H25N3O2/c1-17-14-27(15-18(2)30-17)16-28-23-10-6-5-9-22(23)24(25(28)29)26-21-12-11-19-7-3-4-8-20(19)13-21/h3-13,17-18H,14-16H2,1-2H3/p+1/b26-24-/t17-,18+
InChIKeyHQIRBLVXPSNJDK-ZUEXFDECSA-O
MW400.50 g/mol
LogP2.96
Rot. Bonds3

About 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one

1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one (PubChem CID 7272314) has the molecular formula C25H26N3O2+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one.

Molecular Properties

Compound Name1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
PubChem CID7272314
Molecular FormulaC25H26N3O2+
Molecular Weight400.50 g/mol
Exact Mass400.20
IUPAC Name1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
SMILESC[C@@H]1C[NH+](CN2C(=O)/C(=N\c3ccc4ccccc4c3)c3ccccc32)C[C@H](C)O1
InChIInChI=1S/C25H25N3O2/c1-17-14-27(15-18(2)30-17)16-28-23-10-6-5-9-22(23)24(25(28)29)26-21-12-11-19-7-3-4-8-20(19)13-21/h3-13,17-18H,14-16H2,1-2H3/p+1/b26-24-/t17-,18+
InChIKeyHQIRBLVXPSNJDK-ZUEXFDECSA-O
XLogP2.96
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one with MolForge

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Related Compounds

1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
CID 4174637
2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]isoindole-1,3-dione
CID 6922378
3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one
CID 7479750
3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 3264306
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 17386938
1-(morpholin-4-ium-4-ylmethyl)-3-pyridin-3-yliminoindol-2-one
CID 3491852
3-(4-methoxyphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 1250579
1-ethyl-3-phenyliminoindol-2-one
CID 23936952
3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one
CID 142957182
3-(3-bromophenyl)imino-1-(2-methylpropyl)indol-2-one
CID 23823532
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 100816750

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one?
The IUPAC name of 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one (CID 7272314) is 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one.
What is the SMILES notation for 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one?
The canonical SMILES for 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one is C[C@@H]1C[NH+](CN2C(=O)/C(=N\c3ccc4ccccc4c3)c3ccccc32)C[C@H](C)O1.
What is the InChIKey of 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one?
The InChIKey is HQIRBLVXPSNJDK-ZUEXFDECSA-O. The full InChI is InChI=1S/C25H25N3O2/c1-17-14-27(15-18(2)30-17)16-28-23-10-6-5-9-22(23)24(25(28)29)26-21-12-11-19-7-3-4-8-20(19)13-21/h3-13,17-18H,14-16H2,1-2H3/p+1/b26-24-/t17-,18+.
What are the key properties of 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one?
1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one has a molecular weight of 400.50 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one is sourced from PubChem (CID 7272314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).