methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate

C20H15N3O6 — CID 1272609

IUPACmethyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3/t20-/m0/s1
InChIKeyJUAOZELYSGPETN-FQEVSTJZSA-N
MW393.36 g/mol
LogP0.84
Rot. Bonds2

About methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate

methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate (PubChem CID 1272609) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
PubChem CID1272609
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Namemethyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3/t20-/m0/s1
InChIKeyJUAOZELYSGPETN-FQEVSTJZSA-N
XLogP0.84
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate with MolForge

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Related Compounds

(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034041
(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034042
(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 51566995
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
CID 3649430
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
CID 17273140
methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
CID 3235943
methyl 2-[(4R,7R)-2-amino-3-cyano-7-(furan-2-yl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl]acetate
CID 1044572
2-(6-amino-5-cyano-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetamide
CID 3764269
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
ethyl (4R)-2-amino-3-cyano-2'-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 2301860
2-amino-7-methyl-1'-(2-methylpropyl)-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate (CID 1272609) is methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate is COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21.
What is the InChIKey of methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate?
The InChIKey is JUAOZELYSGPETN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate?
methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate has a molecular weight of 393.36 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate is sourced from PubChem (CID 1272609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).