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-dimethylethanamine

C19H21N5O3 — CID 135465607

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-dimethylethanamine
SMILESCCOc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C19H21N5O3/c1-4-27-12-5-6-14-13(11-12)18-17-15(23(21-18)10-9-22(2)3)7-8-16(24(25)26)19(17)20-14/h5-8,11,20H,4,9-10H2,1-3H3
InChIKeyGFKYWTZAZLGMEK-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.63
Rot. Bonds6

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-dimethylethanamine

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-dimethylethanamine (PubChem CID 135465607) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 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-dimethylethanamine.

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-dimethylethanamine
PubChem CID135465607
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
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-dimethylethanamine
SMILESCCOc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C19H21N5O3/c1-4-27-12-5-6-14-13(11-12)18-17-15(23(21-18)10-9-22(2)3)7-8-16(24(25)26)19(17)20-14/h5-8,11,20H,4,9-10H2,1-3H3
InChIKeyGFKYWTZAZLGMEK-UHFFFAOYSA-N
XLogP3.63
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.63
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-dimethylethanamine?
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-dimethylethanamine (CID 135465607) 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-dimethylethanamine.
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-dimethylethanamine?
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-dimethylethanamine is CCOc1ccc2c(c1)-c1nn(CCN(C)C)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-dimethylethanamine?
The InChIKey is GFKYWTZAZLGMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-27-12-5-6-14-13(11-12)18-17-15(23(21-18)10-9-22(2)3)7-8-16(24(25)26)19(17)20-14/h5-8,11,20H,4,9-10H2,1-3H3.
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-dimethylethanamine?
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-dimethylethanamine has a molecular weight of 367.41 g/mol, XLogP of 3.63, 6 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-dimethylethanamine is sourced from PubChem (CID 135465607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).