tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate

C31H43N3O4 — CID 59751996

IUPACtert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O
InChIInChI=1S/C31H43N3O4/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/h4,7-8,20-23H,5-6,9-19H2,1-3H3,(H,32,35)
InChIKeyLQWKZDRBHLHZRR-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 59751996) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID59751996
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Nametert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O
InChIInChI=1S/C31H43N3O4/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/h4,7-8,20-23H,5-6,9-19H2,1-3H3,(H,32,35)
InChIKeyLQWKZDRBHLHZRR-UHFFFAOYSA-N
XLogP5.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 25063660
2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide
CID 25063332
tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 59752044
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894934
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 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168503175
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
CID 142118284
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 59751996) is tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-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-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LQWKZDRBHLHZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/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/h4,7-8,20-23H,5-6,9-19H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59751996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).