tert-butyl 4-[2-(diethylamino)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

C29H32N3O6+ — CID 123226682

IUPACtert-butyl 4-[2-(diethylamino)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
SMILESCCN(CC)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=C(C(=O)OC(C)(C)C)C1O3
InChIInChI=1S/C29H31N3O6/c1-6-31(7-2)13-14-32-26(34)21-19-15-16(33)11-12-17(19)23-25(22(21)27(32)35)37-24-18(9-8-10-20(24)30-23)28(36)38-29(3,4)5/h8-12,15,24,33H,6-7,13-14H2,1-5H3/p+1
InChIKeyRRWMNFYAFBCKAE-UHFFFAOYSA-O
MW518.59 g/mol
LogP2.24
Rot. Bonds6

About tert-butyl 4-[2-(diethylamino)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-(diethylamino)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 123226682) has the molecular formula C29H32N3O6+ and a molecular weight of 518.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(diethylamino)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-(diethylamino)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 CID123226682
Molecular FormulaC29H32N3O6+
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 4-[2-(diethylamino)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
SMILESCCN(CC)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=C(C(=O)OC(C)(C)C)C1O3
InChIInChI=1S/C29H31N3O6/c1-6-31(7-2)13-14-32-26(34)21-19-15-16(33)11-12-17(19)23-25(22(21)27(32)35)37-24-18(9-8-10-20(24)30-23)28(36)38-29(3,4)5/h8-12,15,24,33H,6-7,13-14H2,1-5H3/p+1
InChIKeyRRWMNFYAFBCKAE-UHFFFAOYSA-O
XLogP2.24
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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 123226682) is tert-butyl 4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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 CCN(CC)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-(diethylamino)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 RRWMNFYAFBCKAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N3O6/c1-6-31(7-2)13-14-32-26(34)21-19-15-16(33)11-12-17(19)23-25(22(21)27(32)35)37-24-18(9-8-10-20(24)30-23)28(36)38-29(3,4)5/h8-12,15,24,33H,6-7,13-14H2,1-5H3/p+1.
What are the key properties of tert-butyl 4-[2-(diethylamino)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-(diethylamino)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 518.59 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(diethylamino)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 123226682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).