dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate

C21H24N2O4 — CID 168647555

IUPACdimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCC3)cc2C)C=CC=C1
InChIInChI=1S/C21H24N2O4/c1-15-14-16(22-11-6-7-12-22)9-10-18(15)23-13-5-4-8-17(20(24)26-2)19(23)21(25)27-3/h4-5,8-10,13-14H,6-7,11-12H2,1-3H3
InChIKeyMXUUZWVMVMZTMI-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.09
Rot. Bonds4

About dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168647555) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
PubChem CID168647555
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namedimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCC3)cc2C)C=CC=C1
InChIInChI=1S/C21H24N2O4/c1-15-14-16(22-11-6-7-12-22)9-10-18(15)23-13-5-4-8-17(20(24)26-2)19(23)21(25)27-3/h4-5,8-10,13-14H,6-7,11-12H2,1-3H3
InChIKeyMXUUZWVMVMZTMI-UHFFFAOYSA-N
XLogP3.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647412
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646922
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
CID 168649994

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate (CID 168647555) is dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCC3)cc2C)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is MXUUZWVMVMZTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15-14-16(22-11-6-7-12-22)9-10-18(15)23-13-5-4-8-17(20(24)26-2)19(23)21(25)27-3/h4-5,8-10,13-14H,6-7,11-12H2,1-3H3.
What are the key properties of dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).