methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate

C24H26N4O3 — CID 168550327

IUPACmethyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)22-20(26)18(11-25)12-28(22)19-4-2-15(3-5-19)23(29)27-21-16-7-13-6-14(9-16)10-17(21)8-13/h2-5,12-14,16-17,21H,6-10,26H2,1H3,(H,27,29)
InChIKeyIXJDPBSRDSTULT-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.27
Rot. Bonds4

About methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168550327) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168550327
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)22-20(26)18(11-25)12-28(22)19-4-2-15(3-5-19)23(29)27-21-16-7-13-6-14(9-16)10-17(21)8-13/h2-5,12-14,16-17,21H,6-10,26H2,1H3,(H,27,29)
InChIKeyIXJDPBSRDSTULT-UHFFFAOYSA-N
XLogP3.27
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
methyl 3-amino-4-cyano-1-[4-[(2-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546631
methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547211
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-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
CID 168549861
methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550223

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate (CID 168550327) is methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is IXJDPBSRDSTULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-24(30)22-20(26)18(11-25)12-28(22)19-4-2-15(3-5-19)23(29)27-21-16-7-13-6-14(9-16)10-17(21)8-13/h2-5,12-14,16-17,21H,6-10,26H2,1H3,(H,27,29).
What are the key properties of methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).