methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate

C22H29N3O3 — CID 56557573

IUPACmethyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C22H29N3O3/c1-5-6-18-19(22(27)28-4)15(3)23-20(18)21(26)24-16-7-9-17(10-8-16)25-12-11-14(2)13-25/h7-10,14,23H,5-6,11-13H2,1-4H3,(H,24,26)
InChIKeyBERSFPLZXKYBKM-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 56557573) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID56557573
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C22H29N3O3/c1-5-6-18-19(22(27)28-4)15(3)23-20(18)21(26)24-16-7-9-17(10-8-16)25-12-11-14(2)13-25/h7-10,14,23H,5-6,11-13H2,1-4H3,(H,24,26)
InChIKeyBERSFPLZXKYBKM-UHFFFAOYSA-N
XLogP4.16
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55834868
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
methyl 5-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 94695254
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate
CID 47061548
2-(2-methyl-1H-indol-3-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxoacetamide
CID 56557702
2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 56556375
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
methyl 5-[4-(dimethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 60579760
1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 99846624
methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41322908
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate (CID 56557573) is methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is BERSFPLZXKYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-6-18-19(22(27)28-4)15(3)23-20(18)21(26)24-16-7-9-17(10-8-16)25-12-11-14(2)13-25/h7-10,14,23H,5-6,11-13H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56557573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).