2-(4-butoxy-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

C23H29N5O3 — CID 135665146

IUPAC2-(4-butoxy-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
SMILESCCCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C23H29N5O3/c1-4-7-14-31-16-8-9-18-17(15-16)22-21-19(10-11-20(28(29)30)23(21)24-18)27(25-22)13-12-26(5-2)6-3/h8-11,15,24H,4-7,12-14H2,1-3H3
InChIKeyRALOZQCIVUXVIJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.19
Rot. Bonds10

About 2-(4-butoxy-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-butoxy-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 135665146) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-(4-butoxy-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-butoxy-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 CID135665146
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-(4-butoxy-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
SMILESCCCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C23H29N5O3/c1-4-7-14-31-16-8-9-18-17(15-16)22-21-19(10-11-20(28(29)30)23(21)24-18)27(25-22)13-12-26(5-2)6-3/h8-11,15,24H,4-7,12-14H2,1-3H3
InChIKeyRALOZQCIVUXVIJ-UHFFFAOYSA-N
XLogP5.19
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-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-butoxy-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 135665146) is 2-(4-butoxy-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-butoxy-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-butoxy-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 CCCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2.
What is the InChIKey of 2-(4-butoxy-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 RALOZQCIVUXVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-7-14-31-16-8-9-18-17(15-16)22-21-19(10-11-20(28(29)30)23(21)24-18)27(25-22)13-12-26(5-2)6-3/h8-11,15,24H,4-7,12-14H2,1-3H3.
What are the key properties of 2-(4-butoxy-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-butoxy-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 423.52 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-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 135665146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).