4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

C20H18N8O — CID 122676795

IUPAC4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1cc2ncc(NCCn3ccnc3)nc2n2c1nc1ccccc12
InChIInChI=1S/C20H18N8O/c1-21-20(29)13-10-15-19(28-16-5-3-2-4-14(16)25-18(13)28)26-17(11-24-15)23-7-9-27-8-6-22-12-27/h2-6,8,10-12H,7,9H2,1H3,(H,21,29)(H,23,26)
InChIKeyKBPLANCAUWVKMH-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.10
Rot. Bonds5

About 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (PubChem CID 122676795) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
PubChem CID122676795
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1cc2ncc(NCCn3ccnc3)nc2n2c1nc1ccccc12
InChIInChI=1S/C20H18N8O/c1-21-20(29)13-10-15-19(28-16-5-3-2-4-14(16)25-18(13)28)26-17(11-24-15)23-7-9-27-8-6-22-12-27/h2-6,8,10-12H,7,9H2,1H3,(H,21,29)(H,23,26)
InChIKeyKBPLANCAUWVKMH-UHFFFAOYSA-N
XLogP2.10
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide with MolForge

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Related Compounds

4-(3,5-dimethylpiperazin-1-yl)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 123364781
N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The IUPAC name of 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (CID 122676795) is 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.
What is the SMILES notation for 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The canonical SMILES for 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is CNC(=O)c1cc2ncc(NCCn3ccnc3)nc2n2c1nc1ccccc12.
What is the InChIKey of 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The InChIKey is KBPLANCAUWVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c1-21-20(29)13-10-15-19(28-16-5-3-2-4-14(16)25-18(13)28)26-17(11-24-15)23-7-9-27-8-6-22-12-27/h2-6,8,10-12H,7,9H2,1H3,(H,21,29)(H,23,26).
What are the key properties of 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is sourced from PubChem (CID 122676795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).