2-(4-methoxy-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

C18H19N5O3 — CID 3062801

IUPAC2-(4-methoxy-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
SMILESCOc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C18H19N5O3/c1-21(2)8-9-22-14-6-7-15(23(24)25)18-16(14)17(20-22)12-10-11(26-3)4-5-13(12)19-18/h4-7,10,19H,8-9H2,1-3H3
InChIKeyZGTNPNYYWFKPGQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.24
Rot. Bonds5

About 2-(4-methoxy-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-methoxy-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 3062801) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(4-methoxy-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-methoxy-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 CID3062801
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-(4-methoxy-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
SMILESCOc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C18H19N5O3/c1-21(2)8-9-22-14-6-7-15(23(24)25)18-16(14)17(20-22)12-10-11(26-3)4-5-13(12)19-18/h4-7,10,19H,8-9H2,1-3H3
InChIKeyZGTNPNYYWFKPGQ-UHFFFAOYSA-N
XLogP3.24
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.24
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-methoxy-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-methoxy-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 3062801) is 2-(4-methoxy-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-methoxy-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-methoxy-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 COc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2.
What is the InChIKey of 2-(4-methoxy-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 ZGTNPNYYWFKPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-21(2)8-9-22-14-6-7-15(23(24)25)18-16(14)17(20-22)12-10-11(26-3)4-5-13(12)19-18/h4-7,10,19H,8-9H2,1-3H3.
What are the key properties of 2-(4-methoxy-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-methoxy-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 353.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-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 3062801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).