4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)

C61H66ClF13N10O14 — CID 175816503

About 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)

4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 175816503) has the molecular formula C61H66ClF13N10O14 and a molecular weight of 1445.68 g/mol. Its IUPAC name is 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175816503
• Molecular Formula: C61H66ClF13N10O14
• Molecular Weight: 1445.68 g/mol
• Exact Mass: 1444.42
• IUPAC Name: 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CN(CCCCN1CCN(CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)CCCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C53H62ClFN10O6.4C2HF3O2/c1-61(19-6-7-22-63-25-23-62(24-26-63)21-5-4-18-56-42-13-8-12-38-46(42)52(70)65(51(38)69)43-16-17-44(67)58-50(43)68)20-9-27-71-53-59-48-40(49(60-53)64-31-34-14-15-35(32-64)57-34)30-41(54)45(47(48)55)39-29-36(66)28-33-10-2-3-11-37(33)39;4*3-2(4,5)1(6)7/h2-3,8,10-13,28-30,34-35,43,56-57,66H,4-7,9,14-27,31-32H2,1H3,(H,58,67,68);4*(H,6,7)/t34-,35+,43?
• InChIKey: UQTMOKBTULGNOA-IDTQCSCVSA-N
• XLogP: 8.81
• TPSA: 325.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.68
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid) (CID 175816503) is 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid) is CN(CCCCN1CCN(CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)CCCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is UQTMOKBTULGNOA-IDTQCSCVSA-N. The full InChI is InChI=1S/C53H62ClFN10O6.4C2HF3O2/c1-61(19-6-7-22-63-25-23-62(24-26-63)21-5-4-18-56-42-13-8-12-38-46(42)52(70)65(51(38)69)43-16-17-44(67)58-50(43)68)20-9-27-71-53-59-48-40(49(60-53)64-31-34-14-15-35(32-64)57-34)30-41(54)45(47(48)55)39-29-36(66)28-33-10-2-3-11-37(33)39;4*3-2(4,5)1(6)7/h2-3,8,10-13,28-30,34-35,43,56-57,66H,4-7,9,14-27,31-32H2,1H3,(H,58,67,68);4*(H,6,7)/t34-,35+,43?;;;;.

What are the key properties of 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid)?

4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1445.68 g/mol, XLogP of 8.81, 19 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[3-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl-methylamino]butyl]piperazin-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175816503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).