methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate

C22H29N3O3 — CID 55834868

IUPACmethyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C22H29N3O3/c1-4-8-18-19(22(27)28-3)15(2)23-20(18)21(26)24-16-9-11-17(12-10-16)25-13-6-5-7-14-25/h9-12,23H,4-8,13-14H2,1-3H3,(H,24,26)
InChIKeySUXBGTUGQCSYTA-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.30
Rot. Bonds6

About methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55834868) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID55834868
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C22H29N3O3/c1-4-8-18-19(22(27)28-3)15(2)23-20(18)21(26)24-16-9-11-17(12-10-16)25-13-6-5-7-14-25/h9-12,23H,4-8,13-14H2,1-3H3,(H,24,26)
InChIKeySUXBGTUGQCSYTA-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 56557573
methyl 5-[[6-(diethylamino)-3-pyridinyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55845047
ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate
CID 47061548
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55821535
3,5-dimethyl-N-(4-piperidin-1-ylphenyl)-1H-pyrazole-4-carboxamide
CID 110695203
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-1H-pyrrole-3-carboxamide
CID 110766236
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
2-methoxyethyl 2,4-dimethyl-5-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718857

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate (CID 55834868) is methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is SUXBGTUGQCSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-8-18-19(22(27)28-3)15(2)23-20(18)21(26)24-16-9-11-17(12-10-16)25-13-6-5-7-14-25/h9-12,23H,4-8,13-14H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.30, 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-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55834868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).