ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate

C22H24N4O5 — CID 168547656

IUPACethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)C1
InChIInChI=1S/C22H24N4O5/c1-3-31-21(28)15-5-4-10-25(12-15)20(27)14-6-8-17(9-7-14)26-13-16(11-23)18(24)19(26)22(29)30-2/h6-9,13,15H,3-5,10,12,24H2,1-2H3
InChIKeyBXXSZFHKDZNRTG-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.13
Rot. Bonds5

About ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate

ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 168547656) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate
PubChem CID168547656
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Nameethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)C1
InChIInChI=1S/C22H24N4O5/c1-3-31-21(28)15-5-4-10-25(12-15)20(27)14-6-8-17(9-7-14)26-13-16(11-23)18(24)19(26)22(29)30-2/h6-9,13,15H,3-5,10,12,24H2,1-2H3
InChIKeyBXXSZFHKDZNRTG-UHFFFAOYSA-N
XLogP2.13
TPSA127.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
CID 3915396
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
CID 168546853
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(6-oxo-1-phenylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 91954923
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate (CID 168547656) is ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)C1.
What is the InChIKey of ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is BXXSZFHKDZNRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-31-21(28)15-5-4-10-25(12-15)20(27)14-6-8-17(9-7-14)26-13-16(11-23)18(24)19(26)22(29)30-2/h6-9,13,15H,3-5,10,12,24H2,1-2H3.
What are the key properties of ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 168547656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).