tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C43H56FN5O5 — CID 90949962

About tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 90949962) has the molecular formula C43H56FN5O5 and a molecular weight of 741.95 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 90949962
• Molecular Formula: C43H56FN5O5
• Molecular Weight: 741.95 g/mol
• Exact Mass: 741.43
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(NC(=O)NN3CCN(C)CC3)cc1-2
• InChI: InChI=1S/C43H56FN5O5/c1-27(2)39-35(19-18-32-25-33(53-43(6,7)52-32)26-37(50)54-42(3,4)5)38(29-12-15-30(44)16-13-29)34-11-9-10-28-14-17-31(24-36(28)40(34)46-39)45-41(51)47-49-22-20-48(8)21-23-49/h12-19,24,27,32-33H,9-11,20-23,25-26H2,1-8H3,(H2,45,47,51)/t32-,33-/m1/s1
• InChIKey: GKXFEQQCDZEBPU-CZNDPXEESA-N
• XLogP: 8.11
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.95
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 90949962) is tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(NC(=O)NN3CCN(C)CC3)cc1-2.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is GKXFEQQCDZEBPU-CZNDPXEESA-N. The full InChI is InChI=1S/C43H56FN5O5/c1-27(2)39-35(19-18-32-25-33(53-43(6,7)52-32)26-37(50)54-42(3,4)5)38(29-12-15-30(44)16-13-29)34-11-9-10-28-14-17-31(24-36(28)40(34)46-39)45-41(51)47-49-22-20-48(8)21-23-49/h12-19,24,27,32-33H,9-11,20-23,25-26H2,1-8H3,(H2,45,47,51)/t32-,33-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 741.95 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 90949962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).