tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate

C31H41N3O4 — CID 25063660

IUPACtert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C31H41N3O4/c1-30(2,3)38-29(37)34-10-5-6-23(34)19-33-11-9-24-25(28(33)36)7-4-8-26(24)32-27(35)18-31-15-20-12-21(16-31)14-22(13-20)17-31/h4,7-9,11,20-23H,5-6,10,12-19H2,1-3H3,(H,32,35)
InChIKeyLXEZPEZCTVBXEN-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 25063660) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID25063660
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Nametert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C31H41N3O4/c1-30(2,3)38-29(37)34-10-5-6-23(34)19-33-11-9-24-25(28(33)36)7-4-8-26(24)32-27(35)18-31-15-20-12-21(16-31)14-22(13-20)17-31/h4,7-9,11,20-23H,5-6,10,12-19H2,1-3H3,(H,32,35)
InChIKeyLXEZPEZCTVBXEN-UHFFFAOYSA-N
XLogP5.95
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 59751996
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917944
tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate
CID 91377019
N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063495
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide;(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)-N-cyclopropylpropanamide;(2R)-N-cyclopropyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanoic acid
CID 162012537
tert-butyl (2R)-2-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168701467
tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168669168
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 25063660) is tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LXEZPEZCTVBXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-30(2,3)38-29(37)34-10-5-6-23(34)19-33-11-9-24-25(28(33)36)7-4-8-26(24)32-27(35)18-31-15-20-12-21(16-31)14-22(13-20)17-31/h4,7-9,11,20-23H,5-6,10,12-19H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25063660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).