propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate

C31H38N6O5 — CID 143665301

About propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate

propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 143665301) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 143665301
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate
• SMILES: COCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](CN2CCN(C(=O)OC(C)C)CC2)c2ccc(O)cc21)c1cncn1C
• InChI: InChI=1S/C31H38N6O5/c1-20(2)42-31(40)37-12-10-36(11-13-37)17-26-23-8-7-22(38)15-24(23)25(14-21-6-5-9-33-29(21)26)30(34-28(39)18-41-4)27-16-32-19-35(27)3/h5-9,14-16,19-20,26,30,38H,10-13,17-18H2,1-4H3,(H,34,39)/t26-,30+/m0/s1
• InChIKey: CPWYBQYQTLDVDD-FREGXXQWSA-N
• XLogP: 3.17
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate (CID 143665301) is propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate is COCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](CN2CCN(C(=O)OC(C)C)CC2)c2ccc(O)cc21)c1cncn1C.

What is the InChIKey of propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate?

The InChIKey is CPWYBQYQTLDVDD-FREGXXQWSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-20(2)42-31(40)37-12-10-36(11-13-37)17-26-23-8-7-22(38)15-24(23)25(14-21-6-5-9-33-29(21)26)30(34-28(39)18-41-4)27-16-32-19-35(27)3/h5-9,14-16,19-20,26,30,38H,10-13,17-18H2,1-4H3,(H,34,39)/t26-,30+/m0/s1.

What are the key properties of propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate?

propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2R)-13-hydroxy-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143665301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).