2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

C29H26N6O4 — CID 90671102

IUPAC2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCOc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1
InChIInChI=1S/C29H26N6O4/c1-28(2)12-23(36)25-24(13-28)39-26(31)21(14-30)29(25)20-6-4-5-7-22(20)34(27(29)37)15-17-16-35(33-32-17)18-8-10-19(38-3)11-9-18/h4-11,16H,12-13,15,31H2,1-3H3
InChIKeyKDXMVOUUHTVBLS-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.43
Rot. Bonds4

About 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671102) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
PubChem CID90671102
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCOc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1
InChIInChI=1S/C29H26N6O4/c1-28(2)12-23(36)25-24(13-28)39-26(31)21(14-30)29(25)20-6-4-5-7-22(20)34(27(29)37)15-17-16-35(33-32-17)18-8-10-19(38-3)11-9-18/h4-11,16H,12-13,15,31H2,1-3H3
InChIKeyKDXMVOUUHTVBLS-UHFFFAOYSA-N
XLogP3.43
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-Amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile
CID 155544409
2-[[1-(4-Methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 44454689
2-Amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 90671098
2-Amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 90671101
2-Amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 90671103
2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 90671107
2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 90671108
7'-Amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 90671112
2'-Amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 171344540
2-Amino-4-(1-(4-methoxyphenyl)-1h-1,2,3-triazol-4-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile
CID 138404268
2-Amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 139222412
2-[[5-Deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 70674503

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 90671102) is 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1.
What is the InChIKey of 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The InChIKey is KDXMVOUUHTVBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-28(2)12-23(36)25-24(13-28)39-26(31)21(14-30)29(25)20-6-4-5-7-22(20)34(27(29)37)15-17-16-35(33-32-17)18-8-10-19(38-3)11-9-18/h4-11,16H,12-13,15,31H2,1-3H3.
What are the key properties of 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 522.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).