ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate

C24H21N3O4 — CID 123841469

IUPACethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnc2c(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H21N3O4/c1-3-31-22(28)19-15-18-8-5-12-25-20(18)21(26-19)17-7-4-6-16(14-17)9-10-24(30)11-13-27(2)23(24)29/h4-8,12,14-15,30H,3,11,13H2,1-2H3
InChIKeyQECMVCKIBQNKEB-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.42
Rot. Bonds3

About ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate

ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate (PubChem CID 123841469) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate
PubChem CID123841469
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Nameethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnc2c(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H21N3O4/c1-3-31-22(28)19-15-18-8-5-12-25-20(18)21(26-19)17-7-4-6-16(14-17)9-10-24(30)11-13-27(2)23(24)29/h4-8,12,14-15,30H,3,11,13H2,1-2H3
InChIKeyQECMVCKIBQNKEB-UHFFFAOYSA-N
XLogP2.42
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-7-carboxylate
CID 10411417
di-tert-butyl 6-ethynyl-9H-pyrido[3,4-b]indole-3,9-dicarboxylate
CID 52942085
1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450735
Ethyl 9-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187131
Ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187132
Ethyl 9-(pyridin-4-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187133
Ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
CID 167530892
9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate
CID 16742214
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 53529754
Methyl 8-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-2-carboxylate
CID 67135909
1h-Pyrrolo[2,3-c]pyridine-2-carboxylic acid,1-[(3-fluorophenyl)methyl]-5-phenyl-,ethyl ester
CID 67544981
Methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
CID 69473298

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate?
The IUPAC name of ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate (CID 123841469) is ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate is CCOC(=O)c1cc2cccnc2c(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate?
The InChIKey is QECMVCKIBQNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-31-22(28)19-15-18-8-5-12-25-20(18)21(26-19)17-7-4-6-16(14-17)9-10-24(30)11-13-27(2)23(24)29/h4-8,12,14-15,30H,3,11,13H2,1-2H3.
What are the key properties of ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate?
ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate is sourced from PubChem (CID 123841469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).