5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile

C21H21N5O3 — CID 664554

IUPAC5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile
SMILESCOc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1
InChIInChI=1S/C21H21N5O3/c1-27-14-7-5-13(6-8-14)17-19(11-22)18(24)26-21(28-9-10-29-21)20(19,12-23)15-3-2-4-16(15)25-17/h5-8,17,25H,2-4,9-10H2,1H3,(H2,24,26)
InChIKeyZSCAYYQXWLJZGW-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.87
Rot. Bonds2

About 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile

5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile (PubChem CID 664554) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile.

Molecular Properties

Compound Name5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile
PubChem CID664554
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile
SMILESCOc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1
InChIInChI=1S/C21H21N5O3/c1-27-14-7-5-13(6-8-14)17-19(11-22)18(24)26-21(28-9-10-29-21)20(19,12-23)15-3-2-4-16(15)25-17/h5-8,17,25H,2-4,9-10H2,1H3,(H2,24,26)
InChIKeyZSCAYYQXWLJZGW-UHFFFAOYSA-N
XLogP1.87
TPSA125.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile with MolForge

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Related Compounds

(1'S,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023155
(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023147
(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile
CID 1417997
(1'R,5'S,6'S)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26524998
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'S,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7127497
(3'aR,4'R,7'aR)-3'-amino-6'-methyl-4'-phenylspiro[1,3-dioxolane-2,1'-4,5-dihydropyrrolo[3,4-c]pyridine]-3'a,7'a-dicarbonitrile
CID 6545819
3-acetyl-4-(4-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955184
CID 8608631
CID 8608631
(1'S,5'R,6'R)-2'-amino-6'-propylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608246
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-ethoxyphenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7352990

Frequently Asked Questions

What is the IUPAC name of 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile?
The IUPAC name of 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile (CID 664554) is 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile.
What is the SMILES notation for 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile?
The canonical SMILES for 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile is COc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1.
What is the InChIKey of 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile?
The InChIKey is ZSCAYYQXWLJZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-27-14-7-5-13(6-8-14)17-19(11-22)18(24)26-21(28-9-10-29-21)20(19,12-23)15-3-2-4-16(15)25-17/h5-8,17,25H,2-4,9-10H2,1H3,(H2,24,26).
What are the key properties of 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile?
5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile has a molecular weight of 391.43 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile is sourced from PubChem (CID 664554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).