tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C28H42IN5O2 — CID 167265092

IUPACtert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCC[C@@]1(C)CN(Cc2ccccc2)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1I
InChIInChI=1S/C28H42IN5O2/c1-7-28(6)20-31(19-22-11-9-8-10-12-22)17-18-33(28)25-24(29)21(2)34(30-25)23-13-15-32(16-14-23)26(35)36-27(3,4)5/h8-12,23H,7,13-20H2,1-6H3/t28-/m0/s1
InChIKeyPHGHTJOJFLNBDZ-NDEPHWFRSA-N
MW607.58 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265092) has the molecular formula C28H42IN5O2 and a molecular weight of 607.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167265092
Molecular FormulaC28H42IN5O2
Molecular Weight607.58 g/mol
Exact Mass607.24
IUPAC Nametert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCC[C@@]1(C)CN(Cc2ccccc2)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1I
InChIInChI=1S/C28H42IN5O2/c1-7-28(6)20-31(19-22-11-9-8-10-12-22)17-18-33(28)25-24(29)21(2)34(30-25)23-13-15-32(16-14-23)26(35)36-27(3,4)5/h8-12,23H,7,13-20H2,1-6H3/t28-/m0/s1
InChIKeyPHGHTJOJFLNBDZ-NDEPHWFRSA-N
XLogP5.86
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-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

tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266322
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264998
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate
CID 139271771
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167265092) is tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is CC[C@@]1(C)CN(Cc2ccccc2)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1I.
What is the InChIKey of tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PHGHTJOJFLNBDZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H42IN5O2/c1-7-28(6)20-31(19-22-11-9-8-10-12-22)17-18-33(28)25-24(29)21(2)34(30-25)23-13-15-32(16-14-23)26(35)36-27(3,4)5/h8-12,23H,7,13-20H2,1-6H3/t28-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 607.58 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2S)-4-benzyl-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).