methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate

C18H20N4O2 — CID 168549861

IUPACmethyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C2CCCNC2)cc1
InChIInChI=1S/C18H20N4O2/c1-24-18(23)17-16(20)14(9-19)11-22(17)15-6-4-12(5-7-15)13-3-2-8-21-10-13/h4-7,11,13,21H,2-3,8,10,20H2,1H3
InChIKeyKVCUZECVWMWIOF-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.18
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate (PubChem CID 168549861) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
PubChem CID168549861
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C2CCCNC2)cc1
InChIInChI=1S/C18H20N4O2/c1-24-18(23)17-16(20)14(9-19)11-22(17)15-6-4-12(5-7-15)13-3-2-8-21-10-13/h4-7,11,13,21H,2-3,8,10,20H2,1H3
InChIKeyKVCUZECVWMWIOF-UHFFFAOYSA-N
XLogP2.18
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
CID 168546853
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550327
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate
CID 168548366
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547211

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate (CID 168549861) is methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C2CCCNC2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate?
The InChIKey is KVCUZECVWMWIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-24-18(23)17-16(20)14(9-19)11-22(17)15-6-4-12(5-7-15)13-3-2-8-21-10-13/h4-7,11,13,21H,2-3,8,10,20H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).