[(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

About [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 94854753) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	[(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	94854753
Molecular Formula	C33H34N2O6
Molecular Weight	554.64 g/mol
Exact Mass	554.24
IUPAC Name	[(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1
InChI	InChI=1S/C33H34N2O6/c1-19-29(33(38)41-17-23-7-6-14-39-23)30(25-18-40-28-9-5-4-8-24(28)32(25)37)31-26(34-19)15-21(16-27(31)36)20-10-12-22(13-11-20)35(2)3/h4-5,8-13,18,21,23,30,34H,6-7,14-17H2,1-3H3/t21-,23-,30+/m0/s1
InChIKey	HYFXZYZHDVOXOP-CYVWVULMSA-N
XLogP	4.94
TPSA	98.08 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 94854753) is [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1.

What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is HYFXZYZHDVOXOP-CYVWVULMSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-19-29(33(38)41-17-23-7-6-14-39-23)30(25-18-40-28-9-5-4-8-24(28)32(25)37)31-26(34-19)15-21(16-27(31)36)20-10-12-22(13-11-20)35(2)3/h4-5,8-13,18,21,23,30,34H,6-7,14-17H2,1-3H3/t21-,23-,30+/m0/s1.

What are the key properties of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 94854753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).