methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate

C23H22N4O5 — CID 168549534

IUPACmethyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22N4O5/c1-30-18-9-8-14(10-19(18)31-2)12-26-22(28)16-6-4-5-7-17(16)27-13-15(11-24)20(25)21(27)23(29)32-3/h4-10,13H,12,25H2,1-3H3,(H,26,28)
InChIKeyMMQQAVDUBLZISX-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.66
Rot. Bonds7

About methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168549534) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168549534
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22N4O5/c1-30-18-9-8-14(10-19(18)31-2)12-26-22(28)16-6-4-5-7-17(16)27-13-15(11-24)20(25)21(27)23(29)32-3/h4-10,13H,12,25H2,1-3H3,(H,26,28)
InChIKeyMMQQAVDUBLZISX-UHFFFAOYSA-N
XLogP2.66
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546500
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548043
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549366
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate (CID 168549534) is methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is MMQQAVDUBLZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-30-18-9-8-14(10-19(18)31-2)12-26-22(28)16-6-4-5-7-17(16)27-13-15(11-24)20(25)21(27)23(29)32-3/h4-10,13H,12,25H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).