tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate

C32H44N4O4 — CID 91377019

IUPACtert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate
SMILESCC(=O)N(c1cccc2c(=O)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)ccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H44N4O4/c1-22(37)36(32-19-23-16-24(20-32)18-25(17-23)21-32)28-7-5-6-27-26(28)8-9-34(29(27)38)13-10-33-11-14-35(15-12-33)30(39)40-31(2,3)4/h5-9,23-25H,10-21H2,1-4H3
InChIKeyFYXIKNKWJXXWFE-UHFFFAOYSA-N
MW548.73 g/mol
LogP4.88
Rot. Bonds5

About tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 91377019) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate
PubChem CID91377019
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Nametert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate
SMILESCC(=O)N(c1cccc2c(=O)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)ccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H44N4O4/c1-22(37)36(32-19-23-16-24(20-32)18-25(17-23)21-32)28-7-5-6-27-26(28)8-9-34(29(27)38)13-10-33-11-14-35(15-12-33)30(39)40-31(2,3)4/h5-9,23-25H,10-21H2,1-4H3
InChIKeyFYXIKNKWJXXWFE-UHFFFAOYSA-N
XLogP4.88
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-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
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CID 71542291
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CID 178099214
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
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2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
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tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate (CID 91377019) is tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate is CC(=O)N(c1cccc2c(=O)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)ccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is FYXIKNKWJXXWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-22(37)36(32-19-23-16-24(20-32)18-25(17-23)21-32)28-7-5-6-27-26(28)8-9-34(29(27)38)13-10-33-11-14-35(15-12-33)30(39)40-31(2,3)4/h5-9,23-25H,10-21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 548.73 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[acetyl(1-adamantyl)amino]-1-oxoisoquinolin-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).