N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

C31H34N4O5 — CID 140539313

IUPACN-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIInChI=1S/C31H34N4O5/c1-18(2)35-27-10-6-3-7-19(27)13-26(31(35)40)28(37)32-20-14-21-11-12-22(15-20)33(21)16-23(36)17-34-29(38)24-8-4-5-9-25(24)30(34)39/h3-10,13,18,20-23,36H,11-12,14-17H2,1-2H3,(H,32,37)
InChIKeyGIPLLQPWAGQFLD-UHFFFAOYSA-N
MW542.64 g/mol
LogP2.96
Rot. Bonds7

About N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (PubChem CID 140539313) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
PubChem CID140539313
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC NameN-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIInChI=1S/C31H34N4O5/c1-18(2)35-27-10-6-3-7-19(27)13-26(31(35)40)28(37)32-20-14-21-11-12-22(15-20)33(21)16-23(36)17-34-29(38)24-8-4-5-9-25(24)30(34)39/h3-10,13,18,20-23,36H,11-12,14-17H2,1-2H3,(H,32,37)
InChIKeyGIPLLQPWAGQFLD-UHFFFAOYSA-N
XLogP2.96
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (CID 140539313) is N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2C(=O)c3ccccc3C2=O)cc2ccccc21.
What is the InChIKey of N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The InChIKey is GIPLLQPWAGQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-18(2)35-27-10-6-3-7-19(27)13-26(31(35)40)28(37)32-20-14-21-11-12-22(15-20)33(21)16-23(36)17-34-29(38)24-8-4-5-9-25(24)30(34)39/h3-10,13,18,20-23,36H,11-12,14-17H2,1-2H3,(H,32,37).
What are the key properties of N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 140539313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).