2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid

C20H25N3O5 — CID 10596374

IUPAC2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ccn(CC(=O)O)c(=O)c3c2)CC1
InChIInChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)22-10-8-21(9-11-22)15-5-4-14-6-7-23(13-17(24)25)18(26)16(14)12-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,25)
InChIKeyGIUJNDWPNBHBSJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.14
Rot. Bonds3

About 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid

2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid (PubChem CID 10596374) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
PubChem CID10596374
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ccn(CC(=O)O)c(=O)c3c2)CC1
InChIInChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)22-10-8-21(9-11-22)15-5-4-14-6-7-23(13-17(24)25)18(26)16(14)12-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,25)
InChIKeyGIUJNDWPNBHBSJ-UHFFFAOYSA-N
XLogP2.14
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate
CID 91250393
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
CID 83972205
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid (CID 10596374) is 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3ccn(CC(=O)O)c(=O)c3c2)CC1.
What is the InChIKey of 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid?
The InChIKey is GIUJNDWPNBHBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)22-10-8-21(9-11-22)15-5-4-14-6-7-23(13-17(24)25)18(26)16(14)12-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid?
2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid has a molecular weight of 387.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 10596374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).