4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one

C17H18N6O — CID 139357347

IUPAC4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
SMILESCN(C)CCNc1ccc2[nH]c(=O)c3nc4ccccc4n3c2n1
InChIInChI=1S/C17H18N6O/c1-22(2)10-9-18-14-8-7-12-15(21-14)23-13-6-4-3-5-11(13)19-16(23)17(24)20-12/h3-8H,9-10H2,1-2H3,(H,18,21)(H,20,24)
InChIKeyRUEYOPQNBCDLBF-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.70
Rot. Bonds4

About 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one

4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one (PubChem CID 139357347) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
PubChem CID139357347
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
SMILESCN(C)CCNc1ccc2[nH]c(=O)c3nc4ccccc4n3c2n1
InChIInChI=1S/C17H18N6O/c1-22(2)10-9-18-14-8-7-12-15(21-14)23-13-6-4-3-5-11(13)19-16(23)17(24)20-12/h3-8H,9-10H2,1-2H3,(H,18,21)(H,20,24)
InChIKeyRUEYOPQNBCDLBF-UHFFFAOYSA-N
XLogP1.70
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one (CID 139357347) is 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one is CN(C)CCNc1ccc2[nH]c(=O)c3nc4ccccc4n3c2n1.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
The InChIKey is RUEYOPQNBCDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-22(2)10-9-18-14-8-7-12-15(21-14)23-13-6-4-3-5-11(13)19-16(23)17(24)20-12/h3-8H,9-10H2,1-2H3,(H,18,21)(H,20,24).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one has a molecular weight of 322.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one is sourced from PubChem (CID 139357347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).