propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C22H30N4O3 — CID 78791899

IUPACpropan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H30N4O3/c1-14(2)29-22(28)19-15(3)20(23-16(19)4)21(27)24-17-6-8-18(9-7-17)26-12-10-25(5)11-13-26/h6-9,14,23H,10-13H2,1-5H3,(H,24,27)
InChIKeyFQKATYCPXUEWLV-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.20
Rot. Bonds5

About propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 78791899) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID78791899
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H30N4O3/c1-14(2)29-22(28)19-15(3)20(23-16(19)4)21(27)24-17-6-8-18(9-7-17)26-12-10-25(5)11-13-26/h6-9,14,23H,10-13H2,1-5H3,(H,24,27)
InChIKeyFQKATYCPXUEWLV-UHFFFAOYSA-N
XLogP3.20
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46533201
propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55864298
propan-2-yl 2,4-dimethyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55439633
propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 27702227
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
propan-2-yl 5-[(2-anilino-2-oxoethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55835250
4-acetyl-3,5-dimethyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 17468156
propan-2-yl 5-[(5-acetamido-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36554284
propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35274131
propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17436226

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 78791899) is propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FQKATYCPXUEWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14(2)29-22(28)19-15(3)20(23-16(19)4)21(27)24-17-6-8-18(9-7-17)26-12-10-25(5)11-13-26/h6-9,14,23H,10-13H2,1-5H3,(H,24,27).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 78791899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).