methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate

C22H17N3O5 — CID 168547814

IUPACmethyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H17N3O5/c1-28-22(27)20-19(24)15(11-23)12-25(20)16-5-2-13(3-6-16)21(26)14-4-7-17-18(10-14)30-9-8-29-17/h2-7,10,12H,8-9,24H2,1H3
InChIKeyFCZVEWSECMMUQR-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.72
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168547814) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
PubChem CID168547814
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H17N3O5/c1-28-22(27)20-19(24)15(11-23)12-25(20)16-5-2-13(3-6-16)21(26)14-4-7-17-18(10-14)30-9-8-29-17/h2-7,10,12H,8-9,24H2,1H3
InChIKeyFCZVEWSECMMUQR-UHFFFAOYSA-N
XLogP2.72
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548
methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
CID 168550303
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547211
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate (CID 168547814) is methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is FCZVEWSECMMUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-28-22(27)20-19(24)15(11-23)12-25(20)16-5-2-13(3-6-16)21(26)14-4-7-17-18(10-14)30-9-8-29-17/h2-7,10,12H,8-9,24H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).