Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
C32H39ClN6O4 — CID 142277723
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpropan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC(C1=Cc2cccnc2[C@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(27-18-34-19-37(27)6)25-16-22-8-7-11-35-29(22)32(5,26-10-9-23(33)17-24(25)26)39-14-12-38(13-15-39)31(41)43-21(3)4/h7-11,16-21,28H,12-15H2,1-6H3,(H,36,40)/t28?,32-/m1/s1
InChIKeyRUTBEXOISPZPMU-VCHQGTEKSA-N
MW607.16 g/mol
LogP5.62
Rot. Bonds6
About Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 142277723) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 142277723 |
| Molecular Formula | C32H39ClN6O4 |
| Molecular Weight | 607.16 g/mol |
| Exact Mass | 606.27 |
| IUPAC Name | propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate |
| SMILES | CC(C)OC(=O)NC(C1=Cc2cccnc2[C@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C |
| InChI | InChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(27-18-34-19-37(27)6)25-16-22-8-7-11-35-29(22)32(5,26-10-9-23(33)17-24(25)26)39-14-12-38(13-15-39)31(41)43-21(3)4/h7-11,16-21,28H,12-15H2,1-6H3,(H,36,40)/t28?,32-/m1/s1 |
| InChIKey | RUTBEXOISPZPMU-VCHQGTEKSA-N |
| XLogP | 5.62 |
| TPSA | 101.82 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 607.16 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 142277723) is propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CC(C)OC(=O)NC(C1=Cc2cccnc2[C@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is RUTBEXOISPZPMU-VCHQGTEKSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(27-18-34-19-37(27)6)25-16-22-8-7-11-35-29(22)32(5,26-10-9-23(33)17-24(25)26)39-14-12-38(13-15-39)31(41)43-21(3)4/h7-11,16-21,28H,12-15H2,1-6H3,(H,36,40)/t28?,32-/m1/s1.
What are the key properties of Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 607.16 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142277723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 142277723 — identifiers, structure, computed properties (public domain)
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