methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate

C32H33N3O4 — CID 118619072

About methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate

methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate (PubChem CID 118619072) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate
• PubChem CID: 118619072
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)-c1c(C)nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc1CCC2
• InChI: InChI=1S/C32H33N3O4/c1-21-30-28-18-25(31(36)39-4)13-12-24(28)6-5-7-29(30)34-32(33-21)35(19-22-8-14-26(37-2)15-9-22)20-23-10-16-27(38-3)17-11-23/h8-18H,5-7,19-20H2,1-4H3
• InChIKey: GNDOKLIGNOIKQM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate?

The IUPAC name of methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate (CID 118619072) is methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate.

What is the SMILES notation for methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate?

The canonical SMILES for methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate is COC(=O)c1ccc2c(c1)-c1c(C)nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc1CCC2.

What is the InChIKey of methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate?

The InChIKey is GNDOKLIGNOIKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-21-30-28-18-25(31(36)39-4)13-12-24(28)6-5-7-29(30)34-32(33-21)35(19-22-8-14-26(37-2)15-9-22)20-23-10-16-27(38-3)17-11-23/h8-18H,5-7,19-20H2,1-4H3.

What are the key properties of methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate?

methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate is sourced from PubChem (CID 118619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).