ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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

C25H26N6O3 — CID 10161563

IUPACethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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(OC)ccc1-2
InChIInChI=1S/C25H26N6O3/c1-5-34-25(32)23-21-14-30-22(12-16-6-8-17(9-7-16)29(2)3)27-28-24(30)19-13-18(33-4)10-11-20(19)31(21)15-26-23/h6-11,13,15H,5,12,14H2,1-4H3
InChIKeyKYKGEOMYQXYMBC-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.33
Rot. Bonds6

About ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 10161563) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 CID10161563
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Nameethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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(OC)ccc1-2
InChIInChI=1S/C25H26N6O3/c1-5-34-25(32)23-21-14-30-22(12-16-6-8-17(9-7-16)29(2)3)27-28-24(30)19-13-18(33-4)10-11-20(19)31(21)15-26-23/h6-11,13,15H,5,12,14H2,1-4H3
InChIKeyKYKGEOMYQXYMBC-UHFFFAOYSA-N
XLogP3.33
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 10161563) is ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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(OC)ccc1-2.
What is the InChIKey of ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 KYKGEOMYQXYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-5-34-25(32)23-21-14-30-22(12-16-6-8-17(9-7-16)29(2)3)27-28-24(30)19-13-18(33-4)10-11-20(19)31(21)15-26-23/h6-11,13,15H,5,12,14H2,1-4H3.
What are the key properties of ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 458.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-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 10161563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).