9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione

C23H20N4O4 — CID 53474021

IUPAC9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESCOc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1ncccc1C3=O
InChIInChI=1S/C23H20N4O4/c1-30-17-11-15-16(12-18(17)31-2)23(29)27(9-4-8-26-10-7-24-13-26)21-19(15)22(28)14-5-3-6-25-20(14)21/h3,5-7,10-13H,4,8-9H2,1-2H3
InChIKeyURUNTVJOMLUQIF-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.91
Rot. Bonds6

About 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione

9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione (PubChem CID 53474021) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione.

Molecular Properties

Compound Name9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
PubChem CID53474021
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESCOc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1ncccc1C3=O
InChIInChI=1S/C23H20N4O4/c1-30-17-11-15-16(12-18(17)31-2)23(29)27(9-4-8-26-10-7-24-13-26)21-19(15)22(28)14-5-3-6-25-20(14)21/h3,5-7,10-13H,4,8-9H2,1-2H3
InChIKeyURUNTVJOMLUQIF-UHFFFAOYSA-N
XLogP2.91
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The IUPAC name of 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione (CID 53474021) is 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione.
What is the SMILES notation for 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The canonical SMILES for 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione is COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1ncccc1C3=O.
What is the InChIKey of 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The InChIKey is URUNTVJOMLUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-30-17-11-15-16(12-18(17)31-2)23(29)27(9-4-8-26-10-7-24-13-26)21-19(15)22(28)14-5-3-6-25-20(14)21/h3,5-7,10-13H,4,8-9H2,1-2H3.
What are the key properties of 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione has a molecular weight of 416.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione is sourced from PubChem (CID 53474021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).