methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate

C24H27N3O3 — CID 168550223

IUPACmethyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H27N3O3/c1-29-20-4-3-18(27-13-17(12-25)21(26)22(27)23(28)30-2)8-19(20)24-9-14-5-15(10-24)7-16(6-14)11-24/h3-4,8,13-16H,5-7,9-11,26H2,1-2H3
InChIKeyHXUBXXJPMHGWLS-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.19
Rot. Bonds4

About methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168550223) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168550223
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namemethyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H27N3O3/c1-29-20-4-3-18(27-13-17(12-25)21(26)22(27)23(28)30-2)8-19(20)24-9-14-5-15(10-24)7-16(6-14)11-24/h3-4,8,13-16H,5-7,9-11,26H2,1-2H3
InChIKeyHXUBXXJPMHGWLS-UHFFFAOYSA-N
XLogP4.19
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547296
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550327
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate
CID 168548702

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate (CID 168550223) is methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is HXUBXXJPMHGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-29-20-4-3-18(27-13-17(12-25)21(26)22(27)23(28)30-2)8-19(20)24-9-14-5-15(10-24)7-16(6-14)11-24/h3-4,8,13-16H,5-7,9-11,26H2,1-2H3.
What are the key properties of methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).