N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide

C34H36N8O2 — CID 11421938

IUPACN-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc1
InChIInChI=1S/C34H36N8O2/c1-6-40(7-2)20-19-39(5)31(43)24-15-17-25(18-16-24)36-33-35-21-26-30(38-33)41-28-14-9-8-13-27(28)37-34(41)42(32(26)44)29-22(3)11-10-12-23(29)4/h8-18,21H,6-7,19-20H2,1-5H3,(H,35,36,38)
InChIKeyOHVZMMDOLLKPFB-UHFFFAOYSA-N
MW588.72 g/mol
LogP5.36
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide

N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide (PubChem CID 11421938) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide
PubChem CID11421938
Molecular FormulaC34H36N8O2
Molecular Weight588.72 g/mol
Exact Mass588.30
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc1
InChIInChI=1S/C34H36N8O2/c1-6-40(7-2)20-19-39(5)31(43)24-15-17-25(18-16-24)36-33-35-21-26-30(38-33)41-28-14-9-8-13-27(28)37-34(41)42(32(26)44)29-22(3)11-10-12-23(29)4/h8-18,21H,6-7,19-20H2,1-5H3,(H,35,36,38)
InChIKeyOHVZMMDOLLKPFB-UHFFFAOYSA-N
XLogP5.36
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide (CID 11421938) is N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide is CCN(CC)CCN(C)C(=O)c1ccc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide?
The InChIKey is OHVZMMDOLLKPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-6-40(7-2)20-19-39(5)31(43)24-15-17-25(18-16-24)36-33-35-21-26-30(38-33)41-28-14-9-8-13-27(28)37-34(41)42(32(26)44)29-22(3)11-10-12-23(29)4/h8-18,21H,6-7,19-20H2,1-5H3,(H,35,36,38).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide?
N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide has a molecular weight of 588.72 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 11421938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).