methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate

C31H32N2O2 — CID 118333106

IUPACmethyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc1C
InChIInChI=1S/C31H32N2O2/c1-21-17-26(15-16-27(21)31(34)35-3)33-20-23(18-25-10-5-7-14-30(25)33)19-32-22(2)28-13-8-11-24-9-4-6-12-29(24)28/h4-17,22-23,32H,18-20H2,1-3H3/t22-,23?/m1/s1
InChIKeyDRGUWWYBDXZIKX-WTQRLHSKSA-N
MW464.61 g/mol
LogP6.60
Rot. Bonds6

About methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate

methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate (PubChem CID 118333106) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate
PubChem CID118333106
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Namemethyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc1C
InChIInChI=1S/C31H32N2O2/c1-21-17-26(15-16-27(21)31(34)35-3)33-20-23(18-25-10-5-7-14-30(25)33)19-32-22(2)28-13-8-11-24-9-4-6-12-29(24)28/h4-17,22-23,32H,18-20H2,1-3H3/t22-,23?/m1/s1
InChIKeyDRGUWWYBDXZIKX-WTQRLHSKSA-N
XLogP6.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate 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 methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate (CID 118333106) is methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc1C.
What is the InChIKey of methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate?
The InChIKey is DRGUWWYBDXZIKX-WTQRLHSKSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-21-17-26(15-16-27(21)31(34)35-3)33-20-23(18-25-10-5-7-14-30(25)33)19-32-22(2)28-13-8-11-24-9-4-6-12-29(24)28/h4-17,22-23,32H,18-20H2,1-3H3/t22-,23?/m1/s1.
What are the key properties of methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate?
methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate has a molecular weight of 464.61 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate is sourced from PubChem (CID 118333106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).