methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H29N3O3 — CID 31127743

IUPACmethyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-15-19(22(27)28-4)16(2)23-20(15)21(26)17(3)25-12-10-24(11-13-25)14-18-8-6-5-7-9-18/h5-9,17,23H,10-14H2,1-4H3/t17-/m0/s1
InChIKeyBHPKCEBMYMPSRR-KRWDZBQOSA-N
MW383.49 g/mol
LogP2.81
Rot. Bonds6

About methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 31127743) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID31127743
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-15-19(22(27)28-4)16(2)23-20(15)21(26)17(3)25-12-10-24(11-13-25)14-18-8-6-5-7-9-18/h5-9,17,23H,10-14H2,1-4H3/t17-/m0/s1
InChIKeyBHPKCEBMYMPSRR-KRWDZBQOSA-N
XLogP2.81
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 55470930
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51168406
methyl 2,4-dimethyl-5-[(2S)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8513144
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 17409445
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methylmorpholin-4-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 26011276
methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8513886
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7042363
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
2-(4-benzylpiperazin-1-yl)propanehydrazide
CID 63569395

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 31127743) is methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BHPKCEBMYMPSRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-19(22(27)28-4)16(2)23-20(15)21(26)17(3)25-12-10-24(11-13-25)14-18-8-6-5-7-9-18/h5-9,17,23H,10-14H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31127743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).