methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H19N3O4 — CID 168560986

IUPACmethyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c3ccccc3nc3ccccc23)C(=O)N(CCO)C1
InChIInChI=1S/C21H19N3O4/c1-28-21(27)15-12-24(10-11-25)20(26)19(15)23-18-13-6-2-4-8-16(13)22-17-9-5-3-7-14(17)18/h2-9,25H,10-12H2,1H3,(H,22,23)
InChIKeyUPVVPPZXMJGMQS-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168560986) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168560986
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c3ccccc3nc3ccccc23)C(=O)N(CCO)C1
InChIInChI=1S/C21H19N3O4/c1-28-21(27)15-12-24(10-11-25)20(26)19(15)23-18-13-6-2-4-8-16(13)22-17-9-5-3-7-14(17)18/h2-9,25H,10-12H2,1H3,(H,22,23)
InChIKeyUPVVPPZXMJGMQS-UHFFFAOYSA-N
XLogP2.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
CID 168565214
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565064
methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561536
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168560986) is methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c3ccccc3nc3ccccc23)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UPVVPPZXMJGMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-28-21(27)15-12-24(10-11-25)20(26)19(15)23-18-13-6-2-4-8-16(13)22-17-9-5-3-7-14(17)18/h2-9,25H,10-12H2,1H3,(H,22,23).
What are the key properties of methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168560986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).