dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate

C25H27N3O4 — CID 168649315

IUPACdimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCC(n4cccc4)CC3)cc2)C=CC=C1
InChIInChI=1S/C25H27N3O4/c1-31-24(29)22-7-3-4-16-28(23(22)25(30)32-2)21-10-8-19(9-11-21)27-17-12-20(13-18-27)26-14-5-6-15-26/h3-11,14-16,20H,12-13,17-18H2,1-2H3
InChIKeyHXCUHEDRWSSNQY-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.82
Rot. Bonds5

About dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649315) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649315
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namedimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCC(n4cccc4)CC3)cc2)C=CC=C1
InChIInChI=1S/C25H27N3O4/c1-31-24(29)22-7-3-4-16-28(23(22)25(30)32-2)21-10-8-19(9-11-21)27-17-12-20(13-18-27)26-14-5-6-15-26/h3-11,14-16,20H,12-13,17-18H2,1-2H3
InChIKeyHXCUHEDRWSSNQY-UHFFFAOYSA-N
XLogP3.82
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647412
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648724
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634795
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168649315) is dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCC(n4cccc4)CC3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HXCUHEDRWSSNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-31-24(29)22-7-3-4-16-28(23(22)25(30)32-2)21-10-8-19(9-11-21)27-17-12-20(13-18-27)26-14-5-6-15-26/h3-11,14-16,20H,12-13,17-18H2,1-2H3.
What are the key properties of dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).