ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H32N2O3 — CID 2945576

IUPACethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C
InChIInChI=1S/C25H32N2O3/c1-6-30-24(29)21-15(2)26-18-13-25(3,4)14-20(28)23(18)22(21)17-9-10-19-16(12-17)8-7-11-27(19)5/h9-10,12,22,26H,6-8,11,13-14H2,1-5H3
InChIKeyNOEJIIUDBRZBRY-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.24
Rot. Bonds3

About ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2945576) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2945576
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C
InChIInChI=1S/C25H32N2O3/c1-6-30-24(29)21-15(2)26-18-13-25(3,4)14-20(28)23(18)22(21)17-9-10-19-16(12-17)8-7-11-27(19)5/h9-10,12,22,26H,6-8,11,13-14H2,1-5H3
InChIKeyNOEJIIUDBRZBRY-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2945576) is ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C.
What is the InChIKey of ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NOEJIIUDBRZBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-6-30-24(29)21-15(2)26-18-13-25(3,4)14-20(28)23(18)22(21)17-9-10-19-16(12-17)8-7-11-27(19)5/h9-10,12,22,26H,6-8,11,13-14H2,1-5H3.
What are the key properties of ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2945576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).