methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate

C25H28N4O3 — CID 168547296

IUPACmethyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H28N4O3/c1-14-3-4-19(29-13-18(12-26)21(27)22(29)23(30)32-2)8-20(14)28-24(31)25-9-15-5-16(10-25)7-17(6-15)11-25/h3-4,8,13,15-17H,5-7,9-11,27H2,1-2H3,(H,28,31)
InChIKeyLCTDOYKEQQJGSV-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.18
Rot. Bonds4

About methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168547296) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168547296
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namemethyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H28N4O3/c1-14-3-4-19(29-13-18(12-26)21(27)22(29)23(30)32-2)8-20(14)28-24(31)25-9-15-5-16(10-25)7-17(6-15)11-25/h3-4,8,13,15-17H,5-7,9-11,27H2,1-2H3,(H,28,31)
InChIKeyLCTDOYKEQQJGSV-UHFFFAOYSA-N
XLogP4.18
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate (CID 168547296) is methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is LCTDOYKEQQJGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-14-3-4-19(29-13-18(12-26)21(27)22(29)23(30)32-2)8-20(14)28-24(31)25-9-15-5-16(10-25)7-17(6-15)11-25/h3-4,8,13,15-17H,5-7,9-11,27H2,1-2H3,(H,28,31).
What are the key properties of methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).