3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide

C26H34FN3O4 — CID 168958805

IUPAC3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCCC(C)C1CCC1c1cc2cc(C(N)=O)c(OC)cc2c(OCC2NC(=O)C(F)C2CC)n1
InChIInChI=1S/C26H34FN3O4/c1-5-13(3)16-7-8-17(16)20-10-14-9-19(24(28)31)22(33-4)11-18(14)26(30-20)34-12-21-15(6-2)23(27)25(32)29-21/h9-11,13,15-17,21,23H,5-8,12H2,1-4H3,(H2,28,31)(H,29,32)
InChIKeyCCVAACJYXGKATC-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.12
Rot. Bonds9

About 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide

3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 168958805) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID168958805
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCCC(C)C1CCC1c1cc2cc(C(N)=O)c(OC)cc2c(OCC2NC(=O)C(F)C2CC)n1
InChIInChI=1S/C26H34FN3O4/c1-5-13(3)16-7-8-17(16)20-10-14-9-19(24(28)31)22(33-4)11-18(14)26(30-20)34-12-21-15(6-2)23(27)25(32)29-21/h9-11,13,15-17,21,23H,5-8,12H2,1-4H3,(H2,28,31)(H,29,32)
InChIKeyCCVAACJYXGKATC-UHFFFAOYSA-N
XLogP4.12
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

Zimlovisertib
CID 118414016
1-(((2S,3S,4S)-4-Fluoro-3-methyl-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide
CID 118414536
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
(S)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414671
US10329302, Example 246
CID 118414094
US10329302, Example 337
CID 118414389
US10329302, Example 309
CID 118424424
US10329302, Example 312
CID 118413945
US10329302, Example 188
CID 118414114
US10329302, Example 264
CID 118414128
(R)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414357

Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 168958805) is 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide is CCC(C)C1CCC1c1cc2cc(C(N)=O)c(OC)cc2c(OCC2NC(=O)C(F)C2CC)n1.
What is the InChIKey of 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is CCVAACJYXGKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-5-13(3)16-7-8-17(16)20-10-14-9-19(24(28)31)22(33-4)11-18(14)26(30-20)34-12-21-15(6-2)23(27)25(32)29-21/h9-11,13,15-17,21,23H,5-8,12H2,1-4H3,(H2,28,31)(H,29,32).
What are the key properties of 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide?
3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 168958805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).