[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

C29H36ClN5O2 — CID 147196714

IUPAC[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1CCCO)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H36ClN5O2/c30-26-9-4-5-10-27(26)33-14-12-31(13-15-33)22-24-21-28(35(23-24)11-6-20-36)29(37)34-18-16-32(17-19-34)25-7-2-1-3-8-25/h1-5,7-10,21,23,36H,6,11-20,22H2
InChIKeyCCNCJWVCXRBTIY-UHFFFAOYSA-N
MW522.09 g/mol
LogP3.81
Rot. Bonds8

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 147196714) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID147196714
Molecular FormulaC29H36ClN5O2
Molecular Weight522.09 g/mol
Exact Mass521.26
IUPAC Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1CCCO)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H36ClN5O2/c30-26-9-4-5-10-27(26)33-14-12-31(13-15-33)22-24-21-28(35(23-24)11-6-20-36)29(37)34-18-16-32(17-19-34)25-7-2-1-3-8-25/h1-5,7-10,21,23,36H,6,11-20,22H2
InChIKeyCCNCJWVCXRBTIY-UHFFFAOYSA-N
XLogP3.81
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.09
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
CID 153300010
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134499385
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
CID 134498311
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
CID 134515496
3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515424
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone
CID 159554619
[5-[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 134501439
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 77078612
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 147196714) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1CCCO)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is CCNCJWVCXRBTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2/c30-26-9-4-5-10-27(26)33-14-12-31(13-15-33)22-24-21-28(35(23-24)11-6-20-36)29(37)34-18-16-32(17-19-34)25-7-2-1-3-8-25/h1-5,7-10,21,23,36H,6,11-20,22H2.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 522.09 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 147196714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).