15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

C20H17N3O4 — CID 10338734

IUPAC15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc4cccc([N+](=O)[O-])c4c(c23)C1=O
InChIInChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-3-5-12-11-13-6-4-8-15(23(26)27)17(13)18(16(12)14)20(22)25/h3-8,11H,9-10H2,1-2H3
InChIKeyQKANXVQSRQMWOM-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.06
Rot. Bonds4

About 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (PubChem CID 10338734) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
PubChem CID10338734
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc4cccc([N+](=O)[O-])c4c(c23)C1=O
InChIInChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-3-5-12-11-13-6-4-8-15(23(26)27)17(13)18(16(12)14)20(22)25/h3-8,11H,9-10H2,1-2H3
InChIKeyQKANXVQSRQMWOM-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
The IUPAC name of 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (CID 10338734) is 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is CN(C)CCN1C(=O)c2cccc3cc4cccc([N+](=O)[O-])c4c(c23)C1=O.
What is the InChIKey of 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
The InChIKey is QKANXVQSRQMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-3-5-12-11-13-6-4-8-15(23(26)27)17(13)18(16(12)14)20(22)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-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 15-[2-(dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 10338734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).