[1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H41N7O4 — CID 122621744

About [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 122621744) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 122621744
• Molecular Formula: C34H41N7O4
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.32
• IUPAC Name: [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1
• InChI: InChI=1S/C34H41N7O4/c1-21(2)29(39-33(43)45-34(3,4)5)31(42)44-24-15-17-40(18-16-24)32-35-19-23(20-36-32)25-11-12-26-30(38-25)41-27(13-14-28(41)37-26)22-9-7-6-8-10-22/h6-12,19-21,24,27,29H,13-18H2,1-5H3,(H,39,43)/t27-,29?/m1/s1
• InChIKey: OPLQRVYZSZXGCO-SCBLGKRXSA-N
• XLogP: 5.49
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 122621744) is [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1.

What is the InChIKey of [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is OPLQRVYZSZXGCO-SCBLGKRXSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-21(2)29(39-33(43)45-34(3,4)5)31(42)44-24-15-17-40(18-16-24)32-35-19-23(20-36-32)25-11-12-26-30(38-25)41-27(13-14-28(41)37-26)22-9-7-6-8-10-22/h6-12,19-21,24,27,29H,13-18H2,1-5H3,(H,39,43)/t27-,29?/m1/s1.

What are the key properties of [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 611.75 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 122621744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).