2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine

C23H24N4O3 — CID 123649753

IUPAC2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/C1(C=O)c2cc(-c3cccc(C#N)c3)ccc2OC2CCOCC21
InChIInChI=1S/C23H24N4O3/c1-27(2)22(25)26-23(14-28)18-11-17(16-5-3-4-15(10-16)12-24)6-7-20(18)30-21-8-9-29-13-19(21)23/h3-7,10-11,14,19,21H,8-9,13H2,1-2H3,(H2,25,26)
InChIKeyXYHHMPRXMIIATA-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.29
Rot. Bonds3

About 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine

2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine (PubChem CID 123649753) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine
PubChem CID123649753
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/C1(C=O)c2cc(-c3cccc(C#N)c3)ccc2OC2CCOCC21
InChIInChI=1S/C23H24N4O3/c1-27(2)22(25)26-23(14-28)18-11-17(16-5-3-4-15(10-16)12-24)6-7-20(18)30-21-8-9-29-13-19(21)23/h3-7,10-11,14,19,21H,8-9,13H2,1-2H3,(H2,25,26)
InChIKeyXYHHMPRXMIIATA-UHFFFAOYSA-N
XLogP2.29
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 67175945
3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424799
3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
CID 77193641
3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
CID 67950168
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine
CID 143944559
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58423975
(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947700
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
CID 145461567

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine (CID 123649753) is 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine is CN(C)/C(N)=N/C1(C=O)c2cc(-c3cccc(C#N)c3)ccc2OC2CCOCC21.
What is the InChIKey of 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine?
The InChIKey is XYHHMPRXMIIATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-27(2)22(25)26-23(14-28)18-11-17(16-5-3-4-15(10-16)12-24)6-7-20(18)30-21-8-9-29-13-19(21)23/h3-7,10-11,14,19,21H,8-9,13H2,1-2H3,(H2,25,26).
What are the key properties of 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine?
2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine has a molecular weight of 404.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 123649753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).