2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile

C23H28N3O2+ — CID 7205661

IUPAC2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-22(2)12-18(27)20-19(13-22)28-21(25)17(14-24)23(20)8-10-26(11-9-23)15-16-6-4-3-5-7-16/h3-7H,8-13,15,25H2,1-2H3/p+1
InChIKeyFOQXXUFWUPZUPE-UHFFFAOYSA-O
MW378.50 g/mol
LogP2.22
Rot. Bonds2

About 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile

2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile (PubChem CID 7205661) has the molecular formula C23H28N3O2+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile
PubChem CID7205661
Molecular FormulaC23H28N3O2+
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-22(2)12-18(27)20-19(13-22)28-21(25)17(14-24)23(20)8-10-26(11-9-23)15-16-6-4-3-5-7-16/h3-7H,8-13,15,25H2,1-2H3/p+1
InChIKeyFOQXXUFWUPZUPE-UHFFFAOYSA-O
XLogP2.22
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile with MolForge

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Related Compounds

2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidine]-3-carbonitrile
CID 655559
3-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidine]-2-carbonitrile
CID 171987363
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile
CID 95987277
2-amino-7,7-dimethyl-1'-(morpholin-4-ylmethyl)-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 660924
2-amino-6,6-dimethyl-8-oxospiro[5,7-dihydrochromene-4,1'-cyclopentane]-3-carbonitrile
CID 171987559
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 71553109
2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile
CID 132508898
(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 1099087
2-amino-4-(furan-2-ylmethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132560604

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile?
The IUPAC name of 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile (CID 7205661) is 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile?
The InChIKey is FOQXXUFWUPZUPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O2/c1-22(2)12-18(27)20-19(13-22)28-21(25)17(14-24)23(20)8-10-26(11-9-23)15-16-6-4-3-5-7-16/h3-7H,8-13,15,25H2,1-2H3/p+1.
What are the key properties of 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile?
2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile has a molecular weight of 378.50 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile is sourced from PubChem (CID 7205661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).