ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

C25H24N2O6 — CID 2002369

IUPACethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C
InChIInChI=1S/C25H24N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-11H,6,26H2,1-5H3/t25-/m0/s1
InChIKeyMLFRVJMBCLJAQS-VWLOTQADSA-N
MW448.48 g/mol
LogP2.90
Rot. Bonds2

About ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (PubChem CID 2002369) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
PubChem CID2002369
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nameethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C
InChIInChI=1S/C25H24N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-11H,6,26H2,1-5H3/t25-/m0/s1
InChIKeyMLFRVJMBCLJAQS-VWLOTQADSA-N
XLogP2.90
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate with MolForge

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Related Compounds

butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 17272756
2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 39352088
benzyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 3651092
3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 162368663
(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
(3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 41066513
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
ethyl 2-amino-1'-(2-ethoxy-2-oxoethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886426
ethyl 2-amino-1'-(cyclopropylmethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886428
ethyl 2'-amino-1-(cyclopropylmethyl)-6'-ethyl-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886458
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The IUPAC name of ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (CID 2002369) is ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C.
What is the InChIKey of ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The InChIKey is MLFRVJMBCLJAQS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-11H,6,26H2,1-5H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is sourced from PubChem (CID 2002369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).