12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile

C18H12N6O5S — CID 122371369

IUPAC12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
SMILESCN1C(=O)C2(C(C#N)=C(N)Oc3nc4n(c(=O)c32)CCS4)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H12N6O5S/c1-22-11-3-2-8(24(27)28)6-9(11)18(16(22)26)10(7-19)13(20)29-14-12(18)15(25)23-4-5-30-17(23)21-14/h2-3,6H,4-5,20H2,1H3
InChIKeyFMCQUNSKJRFGAH-UHFFFAOYSA-N
MW424.40 g/mol
LogP0.61
Rot. Bonds1

About 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile

12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile (PubChem CID 122371369) has the molecular formula C18H12N6O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile.

Molecular Properties

Compound Name12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
PubChem CID122371369
Molecular FormulaC18H12N6O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Name12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
SMILESCN1C(=O)C2(C(C#N)=C(N)Oc3nc4n(c(=O)c32)CCS4)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H12N6O5S/c1-22-11-3-2-8(24(27)28)6-9(11)18(16(22)26)10(7-19)13(20)29-14-12(18)15(25)23-4-5-30-17(23)21-14/h2-3,6H,4-5,20H2,1H3
InChIKeyFMCQUNSKJRFGAH-UHFFFAOYSA-N
XLogP0.61
TPSA157.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile with MolForge

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Related Compounds

12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
CID 122371363
12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
CID 122371360
6-amino-1'-methyl-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3992081
(4R)-6-amino-3-(methoxymethyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 943442
ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
CID 139213995
(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
CID 145453129
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
methyl 6-amino-5-cyano-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-carboxylate
CID 102498742
(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 41079282
ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
CID 40983763
(4R)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 704946
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924

Frequently Asked Questions

What is the IUPAC name of 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
The IUPAC name of 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile (CID 122371369) is 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile.
What is the SMILES notation for 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
The canonical SMILES for 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile is CN1C(=O)C2(C(C#N)=C(N)Oc3nc4n(c(=O)c32)CCS4)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
The InChIKey is FMCQUNSKJRFGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O5S/c1-22-11-3-2-8(24(27)28)6-9(11)18(16(22)26)10(7-19)13(20)29-14-12(18)15(25)23-4-5-30-17(23)21-14/h2-3,6H,4-5,20H2,1H3.
What are the key properties of 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile has a molecular weight of 424.40 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile is sourced from PubChem (CID 122371369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).