[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C22H22N2O3 — CID 7648693

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-13-10-19(17-6-4-5-7-20(17)23-13)22(26)27-12-21(25)18-11-14(2)24(15(18)3)16-8-9-16/h4-7,10-11,16H,8-9,12H2,1-3H3
InChIKeyQNLXAKYDHJWGPK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.34
Rot. Bonds5

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 7648693) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID7648693
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-13-10-19(17-6-4-5-7-20(17)23-13)22(26)27-12-21(25)18-11-14(2)24(15(18)3)16-8-9-16/h4-7,10-11,16H,8-9,12H2,1-3H3
InChIKeyQNLXAKYDHJWGPK-UHFFFAOYSA-N
XLogP4.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847157
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40518349
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541662
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7859771
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 7648693) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c2ccccc2n1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is QNLXAKYDHJWGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-10-19(17-6-4-5-7-20(17)23-13)22(26)27-12-21(25)18-11-14(2)24(15(18)3)16-8-9-16/h4-7,10-11,16H,8-9,12H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 7648693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).