ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C24H23BrN6O2 — CID 10300970

IUPACethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccc(N(C)C)cc3)nnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C24H23BrN6O2/c1-4-33-24(32)22-20-13-30-21(11-15-5-8-17(9-6-15)29(2)3)27-28-23(30)18-12-16(25)7-10-19(18)31(20)14-26-22/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyPLHWATJKVVNRSM-UHFFFAOYSA-N
MW507.39 g/mol
LogP4.09
Rot. Bonds5

About ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 10300970) has the molecular formula C24H23BrN6O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID10300970
Molecular FormulaC24H23BrN6O2
Molecular Weight507.39 g/mol
Exact Mass506.11
IUPAC Nameethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccc(N(C)C)cc3)nnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C24H23BrN6O2/c1-4-33-24(32)22-20-13-30-21(11-15-5-8-17(9-6-15)29(2)3)27-28-23(30)18-12-16(25)7-10-19(18)31(20)14-26-22/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyPLHWATJKVVNRSM-UHFFFAOYSA-N
XLogP4.09
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 10300970) is ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(Cc3ccc(N(C)C)cc3)nnc1-c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is PLHWATJKVVNRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O2/c1-4-33-24(32)22-20-13-30-21(11-15-5-8-17(9-6-15)29(2)3)27-28-23(30)18-12-16(25)7-10-19(18)31(20)14-26-22/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 507.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-bromo-9-[[4-(dimethylamino)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 10300970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).