methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C19H21N3O5 — CID 168564758

IUPACmethyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc3c2C(=O)N(C2CC2)C3)C(=O)N(CCO)C1
InChIInChI=1S/C19H21N3O5/c1-27-19(26)13-10-21(7-8-23)18(25)16(13)20-14-4-2-3-11-9-22(12-5-6-12)17(24)15(11)14/h2-4,12,20,23H,5-10H2,1H3
InChIKeyDTRACFLMFXQDPK-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.48
Rot. Bonds6

About methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564758) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564758
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc3c2C(=O)N(C2CC2)C3)C(=O)N(CCO)C1
InChIInChI=1S/C19H21N3O5/c1-27-19(26)13-10-21(7-8-23)18(25)16(13)20-14-4-2-3-11-9-22(12-5-6-12)17(24)15(11)14/h2-4,12,20,23H,5-10H2,1H3
InChIKeyDTRACFLMFXQDPK-UHFFFAOYSA-N
XLogP0.48
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[3-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562445
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564758) is methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc3c2C(=O)N(C2CC2)C3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DTRACFLMFXQDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-27-19(26)13-10-21(7-8-23)18(25)16(13)20-14-4-2-3-11-9-22(12-5-6-12)17(24)15(11)14/h2-4,12,20,23H,5-10H2,1H3.
What are the key properties of methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).