methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

C30H31N5O3 — CID 145197545

About methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (PubChem CID 145197545) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
• PubChem CID: 145197545
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
• SMILES: COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ccc(N3CCCC3=O)nn2)c1-c1ccc(C)cc1
• InChI: InChI=1S/C30H31N5O3/c1-18-7-9-21(10-8-18)28-22(17-27(37)38-4)20(3)29-30-23(28)16-19(2)33(30)14-15-35(29)25-12-11-24(31-32-25)34-13-5-6-26(34)36/h7-12,16H,5-6,13-15,17H2,1-4H3
• InChIKey: QEQCEUXFCOODRB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?

The IUPAC name of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (CID 145197545) is methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

What is the SMILES notation for methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?

The canonical SMILES for methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ccc(N3CCCC3=O)nn2)c1-c1ccc(C)cc1.

What is the InChIKey of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?

The InChIKey is QEQCEUXFCOODRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-18-7-9-21(10-8-18)28-22(17-27(37)38-4)20(3)29-30-23(28)16-19(2)33(30)14-15-35(29)25-12-11-24(31-32-25)34-13-5-6-26(34)36/h7-12,16H,5-6,13-15,17H2,1-4H3.

What are the key properties of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?

methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate has a molecular weight of 509.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is sourced from PubChem (CID 145197545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).