dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate

C29H31N3O5 — CID 3256434

About dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 3256434) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate
• PubChem CID: 3256434
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)cc(C(=O)OC)c1
• InChI: InChI=1S/C29H31N3O5/c1-15-10-20-21(11-16(15)2)32-23-22(31-20)28(5)8-9-29(23,27(28,3)4)26(35)30-19-13-17(24(33)36-6)12-18(14-19)25(34)37-7/h10-14H,8-9H2,1-7H3,(H,30,35)
• InChIKey: DAUUQQWBUKUUDM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate (CID 3256434) is dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate?

The InChIKey is DAUUQQWBUKUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-15-10-20-21(11-16(15)2)32-23-22(31-20)28(5)8-9-29(23,27(28,3)4)26(35)30-19-13-17(24(33)36-6)12-18(14-19)25(34)37-7/h10-14H,8-9H2,1-7H3,(H,30,35).

What are the key properties of dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate?

dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3256434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).