pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate

C35H42ClN5O4 — CID 11541889

About pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate

pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate (PubChem CID 11541889) has the molecular formula C35H42ClN5O4 and a molecular weight of 632.21 g/mol. Its IUPAC name is pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate
• PubChem CID: 11541889
• Molecular Formula: C35H42ClN5O4
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.29
• IUPAC Name: pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate
• SMILES: CCC(CC)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(C(NC(=O)OC3(C)CC3)c3cncn3C)=Cc3cccnc32)CC1
• InChI: InChI=1S/C35H42ClN5O4/c1-5-25(6-2)44-34(43)41-16-11-22(12-17-41)30-26-10-9-24(36)19-27(26)28(18-23-8-7-15-38-31(23)30)32(29-20-37-21-40(29)4)39-33(42)45-35(3)13-14-35/h7-10,15,18-22,25,30,32H,5-6,11-14,16-17H2,1-4H3,(H,39,42)
• InChIKey: DJQXDYORWCNDHC-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate?

The IUPAC name of pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate (CID 11541889) is pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate.

What is the SMILES notation for pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate?

The canonical SMILES for pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate is CCC(CC)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(C(NC(=O)OC3(C)CC3)c3cncn3C)=Cc3cccnc32)CC1.

What is the InChIKey of pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate?

The InChIKey is DJQXDYORWCNDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O4/c1-5-25(6-2)44-34(43)41-16-11-22(12-17-41)30-26-10-9-24(36)19-27(26)28(18-23-8-7-15-38-31(23)30)32(29-20-37-21-40(29)4)39-33(42)45-35(3)13-14-35/h7-10,15,18-22,25,30,32H,5-6,11-14,16-17H2,1-4H3,(H,39,42).

What are the key properties of pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate?

pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate has a molecular weight of 632.21 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(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]piperidine-1-carboxylate is sourced from PubChem (CID 11541889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).