benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate

C32H32N6O4 — CID 139942951

IUPACbenzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)Cn1cccn1)C2)c1ccccc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H32N6O4/c39-30(22-38-14-6-13-33-38)37-20-25-11-12-27(19-26(25)21-37)34-31(40)28-9-4-5-10-29(28)35-15-17-36(18-16-35)32(41)42-23-24-7-2-1-3-8-24/h1-14,19H,15-18,20-23H2,(H,34,40)
InChIKeyLPYZUQVBJQIOKW-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.14
Rot. Bonds7

About benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate

benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 139942951) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID139942951
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Namebenzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)Cn1cccn1)C2)c1ccccc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H32N6O4/c39-30(22-38-14-6-13-33-38)37-20-25-11-12-27(19-26(25)21-37)34-31(40)28-9-4-5-10-29(28)35-15-17-36(18-16-35)32(41)42-23-24-7-2-1-3-8-24/h1-14,19H,15-18,20-23H2,(H,34,40)
InChIKeyLPYZUQVBJQIOKW-UHFFFAOYSA-N
XLogP4.14
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46362977
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71210543
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-chloro-N-[2-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 26324066
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-N-pyridin-4-ylbenzamide
CID 59548845
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 139942951) is benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate is O=C(Nc1ccc2c(c1)CN(C(=O)Cn1cccn1)C2)c1ccccc1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is LPYZUQVBJQIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c39-30(22-38-14-6-13-33-38)37-20-25-11-12-27(19-26(25)21-37)34-31(40)28-9-4-5-10-29(28)35-15-17-36(18-16-35)32(41)42-23-24-7-2-1-3-8-24/h1-14,19H,15-18,20-23H2,(H,34,40).
What are the key properties of benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 564.65 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 139942951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).