tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C57H68F3N9O7 — CID 166564924

IUPACtert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(F)cccc3OCCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc21
InChIInChI=1S/C57H68F3N9O7/c1-33(2)48-50(34(3)18-21-61-48)69-52-40(51(64-55(69)73)67-26-25-66(31-35(67)4)56(74)76-57(5,6)7)30-43(60)49(63-52)47-42(59)14-13-15-45(47)75-27-12-10-8-9-11-22-65-23-19-36(20-24-65)38-28-37(58)29-39-41(38)32-68(54(39)72)44-16-17-46(70)62-53(44)71/h13-15,18,21,28-30,33,35-36,44H,8-12,16-17,19-20,22-27,31-32H2,1-7H3,(H,62,70,71)/t35-,44?/m0/s1
InChIKeyKQUGKFPXIWYFEV-FZXGYKHYSA-N
MW1048.22 g/mol
LogP9.11
Rot. Bonds15

About tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 166564924) has the molecular formula C57H68F3N9O7 and a molecular weight of 1048.22 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID166564924
Molecular FormulaC57H68F3N9O7
Molecular Weight1048.22 g/mol
Exact Mass1047.52
IUPAC Nametert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(F)cccc3OCCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc21
InChIInChI=1S/C57H68F3N9O7/c1-33(2)48-50(34(3)18-21-61-48)69-52-40(51(64-55(69)73)67-26-25-66(31-35(67)4)56(74)76-57(5,6)7)30-43(60)49(63-52)47-42(59)14-13-15-45(47)75-27-12-10-8-9-11-22-65-23-19-36(20-24-65)38-28-37(58)29-39-41(38)32-68(54(39)72)44-16-17-46(70)62-53(44)71/h13-15,18,21,28-30,33,35-36,44H,8-12,16-17,19-20,22-27,31-32H2,1-7H3,(H,62,70,71)/t35-,44?/m0/s1
InChIKeyKQUGKFPXIWYFEV-FZXGYKHYSA-N
XLogP9.11
TPSA172.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.22
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 166564924) is tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(F)cccc3OCCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc21.
What is the InChIKey of tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KQUGKFPXIWYFEV-FZXGYKHYSA-N. The full InChI is InChI=1S/C57H68F3N9O7/c1-33(2)48-50(34(3)18-21-61-48)69-52-40(51(64-55(69)73)67-26-25-66(31-35(67)4)56(74)76-57(5,6)7)30-43(60)49(63-52)47-42(59)14-13-15-45(47)75-27-12-10-8-9-11-22-65-23-19-36(20-24-65)38-28-37(58)29-39-41(38)32-68(54(39)72)44-16-17-46(70)62-53(44)71/h13-15,18,21,28-30,33,35-36,44H,8-12,16-17,19-20,22-27,31-32H2,1-7H3,(H,62,70,71)/t35-,44?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 1048.22 g/mol, XLogP of 9.11, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-[2-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptoxy]-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166564924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).