10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one

C17H16N6O3 — CID 14742953

IUPAC10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
SMILESCN(C)CCNc1ccc2nnn3c4ccc([N+](=O)[O-])cc4c(=O)c1c23
InChIInChI=1S/C17H16N6O3/c1-21(2)8-7-18-12-4-5-13-16-15(12)17(24)11-9-10(23(25)26)3-6-14(11)22(16)20-19-13/h3-6,9,18H,7-8H2,1-2H3
InChIKeyMZBGHWWZAKUUJJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.72
Rot. Bonds5

About 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one

10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (PubChem CID 14742953) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one.

Molecular Properties

Compound Name10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
PubChem CID14742953
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
SMILESCN(C)CCNc1ccc2nnn3c4ccc([N+](=O)[O-])cc4c(=O)c1c23
InChIInChI=1S/C17H16N6O3/c1-21(2)8-7-18-12-4-5-13-16-15(12)17(24)11-9-10(23(25)26)3-6-14(11)22(16)20-19-13/h3-6,9,18H,7-8H2,1-2H3
InChIKeyMZBGHWWZAKUUJJ-UHFFFAOYSA-N
XLogP1.72
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
The IUPAC name of 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (CID 14742953) is 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one.
What is the SMILES notation for 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
The canonical SMILES for 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is CN(C)CCNc1ccc2nnn3c4ccc([N+](=O)[O-])cc4c(=O)c1c23.
What is the InChIKey of 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
The InChIKey is MZBGHWWZAKUUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-21(2)8-7-18-12-4-5-13-16-15(12)17(24)11-9-10(23(25)26)3-6-14(11)22(16)20-19-13/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one has a molecular weight of 352.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 14742953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).