2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine

C21H25N5O3 — CID 135665152

IUPAC2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine
SMILESCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C21H25N5O3/c1-4-24(5-2)11-12-25-17-9-10-18(26(27)28)21-19(17)20(23-25)15-13-14(29-6-3)7-8-16(15)22-21/h7-10,13,22H,4-6,11-12H2,1-3H3
InChIKeyRFAZIRKKWUMEOB-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.41
Rot. Bonds8

About 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine

2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine (PubChem CID 135665152) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine
PubChem CID135665152
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine
SMILESCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C21H25N5O3/c1-4-24(5-2)11-12-25-17-9-10-18(26(27)28)21-19(17)20(23-25)15-13-14(29-6-3)7-8-16(15)22-21/h7-10,13,22H,4-6,11-12H2,1-3H3
InChIKeyRFAZIRKKWUMEOB-UHFFFAOYSA-N
XLogP4.41
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine (CID 135665152) is 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine is CCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2.
What is the InChIKey of 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine?
The InChIKey is RFAZIRKKWUMEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-24(5-2)11-12-25-17-9-10-18(26(27)28)21-19(17)20(23-25)15-13-14(29-6-3)7-8-16(15)22-21/h7-10,13,22H,4-6,11-12H2,1-3H3.
What are the key properties of 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine?
2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine has a molecular weight of 395.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine is sourced from PubChem (CID 135665152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).