11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C20H17N3O4 — CID 10522716

IUPAC11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2cccc([N+](=O)[O-])c23)C1=O
InChIInChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23(26)27)11-15(18(13)14)20(22)25/h3-8,11H,9-10H2,1-2H3
InChIKeyULWAXWKALARQKV-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.06
Rot. Bonds4

About 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 10522716) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID10522716
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2cccc([N+](=O)[O-])c23)C1=O
InChIInChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23(26)27)11-15(18(13)14)20(22)25/h3-8,11H,9-10H2,1-2H3
InChIKeyULWAXWKALARQKV-UHFFFAOYSA-N
XLogP3.06
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 10522716) is 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2cccc([N+](=O)[O-])c23)C1=O.
What is the InChIKey of 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is ULWAXWKALARQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23(26)27)11-15(18(13)14)20(22)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 363.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 10522716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).