ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate

C26H29N3O3 — CID 172871569

IUPACethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIInChI=1S/C26H29N3O3/c1-5-32-25(31)23-21(17-7-6-12-28-15-17)22-19(13-26(3,4)14-20(22)30)29(24(23)27)18-10-8-16(2)9-11-18/h6-12,15,21H,5,13-14,27H2,1-4H3
InChIKeySRLRZGGVIHAKFB-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.37
Rot. Bonds4

About ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 172871569) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID172871569
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nameethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIInChI=1S/C26H29N3O3/c1-5-32-25(31)23-21(17-7-6-12-28-15-17)22-19(13-26(3,4)14-20(22)30)29(24(23)27)18-10-8-16(2)9-11-18/h6-12,15,21H,5,13-14,27H2,1-4H3
InChIKeySRLRZGGVIHAKFB-UHFFFAOYSA-N
XLogP4.37
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate (CID 172871569) is ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1.
What is the InChIKey of ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is SRLRZGGVIHAKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-5-32-25(31)23-21(17-7-6-12-28-15-17)22-19(13-26(3,4)14-20(22)30)29(24(23)27)18-10-8-16(2)9-11-18/h6-12,15,21H,5,13-14,27H2,1-4H3.
What are the key properties of ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 172871569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).