methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H28N2O4 — CID 34474795

IUPACmethyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1C
InChIInChI=1S/C22H28N2O4/c1-14-19(22(26)28-4)15(2)23-20(14)21(25)24-13-7-5-6-8-18(24)16-9-11-17(27-3)12-10-16/h9-12,18,23H,5-8,13H2,1-4H3/t18-/m1/s1
InChIKeyFUSHZGVVCJLSDS-GOSISDBHSA-N
MW384.48 g/mol
LogP4.18
Rot. Bonds4

About methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 34474795) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID34474795
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1C
InChIInChI=1S/C22H28N2O4/c1-14-19(22(26)28-4)15(2)23-20(14)21(25)24-13-7-5-6-8-18(24)16-9-11-17(27-3)12-10-16/h9-12,18,23H,5-8,13H2,1-4H3/t18-/m1/s1
InChIKeyFUSHZGVVCJLSDS-GOSISDBHSA-N
XLogP4.18
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42925922
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92626259
methyl 2,4-dimethyl-5-(2-methylpiperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 18106364
1-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 42895108
methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 71937675
methyl 5-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51270029
1-[5-[(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 32626574
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 51933466

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 34474795) is methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FUSHZGVVCJLSDS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-19(22(26)28-4)15(2)23-20(14)21(25)24-13-7-5-6-8-18(24)16-9-11-17(27-3)12-10-16/h9-12,18,23H,5-8,13H2,1-4H3/t18-/m1/s1.
What are the key properties of methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34474795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).