9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione

C21H20N4O5 — CID 56964908

IUPAC9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione
SMILESCOc1cnc2c(c1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C21H20N4O5/c1-23(2)7-4-8-24-19-17(20(26)16-10-13(30-3)11-22-18(16)19)14-6-5-12(25(28)29)9-15(14)21(24)27/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeySQIWDYYWJGLSON-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.48
Rot. Bonds6

About 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione

9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione (PubChem CID 56964908) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione.

Molecular Properties

Compound Name9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione
PubChem CID56964908
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione
SMILESCOc1cnc2c(c1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C21H20N4O5/c1-23(2)7-4-8-24-19-17(20(26)16-10-13(30-3)11-22-18(16)19)14-6-5-12(25(28)29)9-15(14)21(24)27/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeySQIWDYYWJGLSON-UHFFFAOYSA-N
XLogP2.48
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
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'}

Analyze 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione?
The IUPAC name of 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione (CID 56964908) is 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione.
What is the SMILES notation for 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione?
The canonical SMILES for 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione is COc1cnc2c(c1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione?
The InChIKey is SQIWDYYWJGLSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-23(2)7-4-8-24-19-17(20(26)16-10-13(30-3)11-22-18(16)19)14-6-5-12(25(28)29)9-15(14)21(24)27/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione?
9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione has a molecular weight of 408.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propyl]-14-methoxy-5-nitro-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-8,17-dione is sourced from PubChem (CID 56964908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).