methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate

C34H38N2O3 — CID 123862644

IUPACmethyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(N2CC(CCCNC(C)c3cccc4ccccc34)Cc3ccccc32)ccc1C
InChIInChI=1S/C34H38N2O3/c1-24-17-18-29(21-33(24)39-23-34(37)38-3)36-22-26(20-28-12-5-7-16-32(28)36)10-9-19-35-25(2)30-15-8-13-27-11-4-6-14-31(27)30/h4-8,11-18,21,25-26,35H,9-10,19-20,22-23H2,1-3H3
InChIKeyDCWJCNGUGZJHBV-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.14
Rot. Bonds10

About methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate

methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate (PubChem CID 123862644) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate
PubChem CID123862644
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Namemethyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(N2CC(CCCNC(C)c3cccc4ccccc34)Cc3ccccc32)ccc1C
InChIInChI=1S/C34H38N2O3/c1-24-17-18-29(21-33(24)39-23-34(37)38-3)36-22-26(20-28-12-5-7-16-32(28)36)10-9-19-35-25(2)30-15-8-13-27-11-4-6-14-31(27)30/h4-8,11-18,21,25-26,35H,9-10,19-20,22-23H2,1-3H3
InChIKeyDCWJCNGUGZJHBV-UHFFFAOYSA-N
XLogP7.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate (CID 123862644) is methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate is COC(=O)COc1cc(N2CC(CCCNC(C)c3cccc4ccccc34)Cc3ccccc32)ccc1C.
What is the InChIKey of methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate?
The InChIKey is DCWJCNGUGZJHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-24-17-18-29(21-33(24)39-23-34(37)38-3)36-22-26(20-28-12-5-7-16-32(28)36)10-9-19-35-25(2)30-15-8-13-27-11-4-6-14-31(27)30/h4-8,11-18,21,25-26,35H,9-10,19-20,22-23H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate?
methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate has a molecular weight of 522.69 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-[3-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]phenoxy]acetate is sourced from PubChem (CID 123862644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).