tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate

C31H40N4O3 — CID 129034880

About tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate

tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate (PubChem CID 129034880) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate
• PubChem CID: 129034880
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate
• SMILES: COc1ccc2c(c1)C13CCN(C(=O)OC(C)(C)C)C(C2)C12CCC1C3[C@H](CN1c1nc(C)cc(C)n1)C2
• InChI: InChI=1S/C31H40N4O3/c1-18-13-19(2)33-27(32-18)35-17-21-16-30-10-9-24(35)26(21)31(30)11-12-34(28(36)38-29(3,4)5)25(30)14-20-7-8-22(37-6)15-23(20)31/h7-8,13,15,21,24-26H,9-12,14,16-17H2,1-6H3/t21-,24?,25?,26?,30?,31?/m0/s1
• InChIKey: UJRJXFKAARVYHL-AZMRHZEBSA-N
• XLogP: 5.21
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate?

The IUPAC name of tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate (CID 129034880) is tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate.

What is the SMILES notation for tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate?

The canonical SMILES for tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate is COc1ccc2c(c1)C13CCN(C(=O)OC(C)(C)C)C(C2)C12CCC1C3[C@H](CN1c1nc(C)cc(C)n1)C2.

What is the InChIKey of tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate?

The InChIKey is UJRJXFKAARVYHL-AZMRHZEBSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-18-13-19(2)33-27(32-18)35-17-21-16-30-10-9-24(35)26(21)31(30)11-12-34(28(36)38-29(3,4)5)25(30)14-20-7-8-22(37-6)15-23(20)31/h7-8,13,15,21,24-26H,9-12,14,16-17H2,1-6H3/t21-,24?,25?,26?,30?,31?/m0/s1.

What are the key properties of tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate?

tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate is sourced from PubChem (CID 129034880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).