[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone

C28H34ClN5O — CID 134498311

IUPAC[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ccccc2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C
InChIInChI=1S/C28H34ClN5O/c1-22-19-33(24-8-4-3-5-9-24)16-17-34(22)28(35)27-18-23(20-30(27)2)21-31-12-14-32(15-13-31)26-11-7-6-10-25(26)29/h3-11,18,20,22H,12-17,19,21H2,1-2H3/t22-/m0/s1
InChIKeySZGVPZSAEDVUIJ-QFIPXVFZSA-N
MW492.07 g/mol
LogP4.35
Rot. Bonds5

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone (PubChem CID 134498311) has the molecular formula C28H34ClN5O and a molecular weight of 492.07 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
PubChem CID134498311
Molecular FormulaC28H34ClN5O
Molecular Weight492.07 g/mol
Exact Mass491.25
IUPAC Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ccccc2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C
InChIInChI=1S/C28H34ClN5O/c1-22-19-33(24-8-4-3-5-9-24)16-17-34(22)28(35)27-18-23(20-30(27)2)21-31-12-14-32(15-13-31)26-11-7-6-10-25(26)29/h3-11,18,20,22H,12-17,19,21H2,1-2H3/t22-/m0/s1
InChIKeySZGVPZSAEDVUIJ-QFIPXVFZSA-N
XLogP4.35
TPSA34.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
(4-Isopropyl-yl)-(1-methyl-4-piperidin-1-ylmethyl-1Hpyrrol-2-yl)-methanone
CID 11580790
4-[[2-(4-Chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
CID 44440445
2-[3-(3-chlorophenyl)-7-(4-methylpiperazin-1-yl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467563
2-[3-(3-chlorophenyl)-7-[4-(dimethylamino)piperidin-1-yl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467564
2-[3-(3-chlorophenyl)-7-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467566
2-[3-(3-chlorophenyl)-1-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467632
2-[3-(3-chlorophenyl)-1-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467771
1-(1-(4-chlorobenzyl)-1H-pyrrole-2-carbonyl)-N-(2-(pyridin-4-yl)ethyl)piperidine-4-carboxamide
CID 66571568
2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile
CID 134498509
3-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
CID 134515401

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone (CID 134498311) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone is C[C@H]1CN(c2ccccc2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?
The InChIKey is SZGVPZSAEDVUIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34ClN5O/c1-22-19-33(24-8-4-3-5-9-24)16-17-34(22)28(35)27-18-23(20-30(27)2)21-31-12-14-32(15-13-31)26-11-7-6-10-25(26)29/h3-11,18,20,22H,12-17,19,21H2,1-2H3/t22-/m0/s1.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone has a molecular weight of 492.07 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 134498311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).