methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate

C17H17N3O3 — CID 168548933

IUPACmethyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(O)c2c1CCCC2
InChIInChI=1S/C17H17N3O3/c1-23-17(22)16-15(19)10(8-18)9-20(16)13-6-7-14(21)12-5-3-2-4-11(12)13/h6-7,9,21H,2-5,19H2,1H3
InChIKeyKATHXZPDJQITBM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.30
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate (PubChem CID 168548933) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
PubChem CID168548933
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(O)c2c1CCCC2
InChIInChI=1S/C17H17N3O3/c1-23-17(22)16-15(19)10(8-18)9-20(16)13-6-7-14(21)12-5-3-2-4-11(12)13/h6-7,9,21H,2-5,19H2,1H3
InChIKeyKATHXZPDJQITBM-UHFFFAOYSA-N
XLogP2.30
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate (CID 168548933) is methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(O)c2c1CCCC2.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate?
The InChIKey is KATHXZPDJQITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)16-15(19)10(8-18)9-20(16)13-6-7-14(21)12-5-3-2-4-11(12)13/h6-7,9,21H,2-5,19H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.30, 2 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-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).