tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H40N4O4 — CID 164720580

IUPACtert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)cccc2C1
InChIInChI=1S/C31H40N4O4/c1-31(2,3)39-30(38)35-18-15-26-22(5-4-6-23(26)20-35)19-21-13-16-34(17-14-21)25-9-7-24(8-10-25)32-27-11-12-28(36)33-29(27)37/h4-10,21,27,32H,11-20H2,1-3H3,(H,33,36,37)
InChIKeyHJFBUURATGIOEW-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164720580) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164720580
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Nametert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)cccc2C1
InChIInChI=1S/C31H40N4O4/c1-31(2,3)39-30(38)35-18-15-26-22(5-4-6-23(26)20-35)19-21-13-16-34(17-14-21)25-9-7-24(8-10-25)32-27-11-12-28(36)33-29(27)37/h4-10,21,27,32H,11-20H2,1-3H3,(H,33,36,37)
InChIKeyHJFBUURATGIOEW-UHFFFAOYSA-N
XLogP4.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164720580) is tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)cccc2C1.
What is the InChIKey of tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HJFBUURATGIOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-31(2,3)39-30(38)35-18-15-26-22(5-4-6-23(26)20-35)19-21-13-16-34(17-14-21)25-9-7-24(8-10-25)32-27-11-12-28(36)33-29(27)37/h4-10,21,27,32H,11-20H2,1-3H3,(H,33,36,37).
What are the key properties of tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164720580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).