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

C30H38ClN5O2 — CID 142349515

IUPAC[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOCCCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H38ClN5O2/c1-38-21-7-12-36-24-25(23-32-13-15-34(16-14-32)28-11-6-5-10-27(28)31)22-29(36)30(37)35-19-17-33(18-20-35)26-8-3-2-4-9-26/h2-6,8-11,22,24H,7,12-21,23H2,1H3
InChIKeyRLQDZLCXQQHGEF-UHFFFAOYSA-N
MW536.12 g/mol
LogP4.46
Rot. Bonds9

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

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 142349515) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID142349515
Molecular FormulaC30H38ClN5O2
Molecular Weight536.12 g/mol
Exact Mass535.27
IUPAC Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOCCCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H38ClN5O2/c1-38-21-7-12-36-24-25(23-32-13-15-34(16-14-32)28-11-6-5-10-27(28)31)22-29(36)30(37)35-19-17-33(18-20-35)26-8-3-2-4-9-26/h2-6,8-11,22,24H,7,12-21,23H2,1H3
InChIKeyRLQDZLCXQQHGEF-UHFFFAOYSA-N
XLogP4.46
TPSA44.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.12
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
Piperazine, 1-(2-chlorophenyl)-4-(3-pyridinylcarbonyl)-, monohydrochloride
CID 3079102
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-pyridin-2-ylacetamide
CID 45268155
N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]pyridine-2-carboxamide
CID 48199186
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 56660086
2-[3-(3-chlorophenyl)-7-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467847
5-chloro-N-[3-[1-[4-(cyclohexylcarbamoyl)piperidin-1-yl]ethyl]phenyl]pyridine-2-carboxamide
CID 72704044
[3-Chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 118731653
N-[2-chloro-4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1H-pyrrole-2-carboxamide
CID 118731654

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 142349515) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is COCCCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is RLQDZLCXQQHGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-38-21-7-12-36-24-25(23-32-13-15-34(16-14-32)28-11-6-5-10-27(28)31)22-29(36)30(37)35-19-17-33(18-20-35)26-8-3-2-4-9-26/h2-6,8-11,22,24H,7,12-21,23H2,1H3.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 536.12 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 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-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 142349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).