2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C31H39N3O5 — CID 58503968

IUPAC2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCN(C)CCOC(=O)c1c(CC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)33-17-15-22(16-18-33)21-25-27(29(36)38-20-19-32(4)5)34(23-11-7-6-8-12-23)26-14-10-9-13-24(26)28(25)35/h6-14,22H,15-21H2,1-5H3
InChIKeyGVGCFJMIQDDMBM-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.90
Rot. Bonds7

About 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 58503968) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID58503968
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCN(C)CCOC(=O)c1c(CC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)33-17-15-22(16-18-33)21-25-27(29(36)38-20-19-32(4)5)34(23-11-7-6-8-12-23)26-14-10-9-13-24(26)28(25)35/h6-14,22H,15-21H2,1-5H3
InChIKeyGVGCFJMIQDDMBM-UHFFFAOYSA-N
XLogP4.90
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 58503968) is 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is CN(C)CCOC(=O)c1c(CC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is GVGCFJMIQDDMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)33-17-15-22(16-18-33)21-25-27(29(36)38-20-19-32(4)5)34(23-11-7-6-8-12-23)26-14-10-9-13-24(26)28(25)35/h6-14,22H,15-21H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 58503968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).