tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate

C27H28N3O6+ — CID 123208226

IUPACtert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=C(C(=O)OC(C)(C)C)C1O3
InChIInChI=1S/C27H27N3O6/c1-27(2,3)36-26(34)16-7-6-8-18-22(16)35-23-20-19(24(32)30(25(20)33)12-11-29(4)5)17-13-14(31)9-10-15(17)21(23)28-18/h6-10,13,22,31H,11-12H2,1-5H3/p+1
InChIKeyBJPXNCNFPLWQJN-UHFFFAOYSA-O
MW490.54 g/mol
LogP1.46
Rot. Bonds4

About tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate

tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate (PubChem CID 123208226) has the molecular formula C27H28N3O6+ and a molecular weight of 490.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate
PubChem CID123208226
Molecular FormulaC27H28N3O6+
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Nametert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=C(C(=O)OC(C)(C)C)C1O3
InChIInChI=1S/C27H27N3O6/c1-27(2,3)36-26(34)16-7-6-8-18-22(16)35-23-20-19(24(32)30(25(20)33)12-11-29(4)5)17-13-14(31)9-10-15(17)21(23)28-18/h6-10,13,22,31H,11-12H2,1-5H3/p+1
InChIKeyBJPXNCNFPLWQJN-UHFFFAOYSA-O
XLogP1.46
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate (CID 123208226) is tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate is CN(C)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=C(C(=O)OC(C)(C)C)C1O3.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate?
The InChIKey is BJPXNCNFPLWQJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O6/c1-27(2,3)36-26(34)16-7-6-8-18-22(16)35-23-20-19(24(32)30(25(20)33)12-11-29(4)5)17-13-14(31)9-10-15(17)21(23)28-18/h6-10,13,22,31H,11-12H2,1-5H3/p+1.
What are the key properties of tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate?
tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate is sourced from PubChem (CID 123208226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).