N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine

C29H33N3O5 — CID 121274761

IUPACN-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine
SMILESCOc1cc(ON(C)C)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H33N3O5/c1-18-8-9-20(32(33)34)14-26(18)36-17-24-22(12-13-25-28(24)19(2)16-29(3,4)30-25)23-11-10-21(37-31(5)6)15-27(23)35-7/h8-16,30H,17H2,1-7H3
InChIKeyORKSVUQFOLWVOY-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.62
Rot. Bonds8

About N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine

N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine (PubChem CID 121274761) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine.

Molecular Properties

Compound NameN-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine
PubChem CID121274761
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC NameN-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine
SMILESCOc1cc(ON(C)C)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H33N3O5/c1-18-8-9-20(32(33)34)14-26(18)36-17-24-22(12-13-25-28(24)19(2)16-29(3,4)30-25)23-11-10-21(37-31(5)6)15-27(23)35-7/h8-16,30H,17H2,1-7H3
InChIKeyORKSVUQFOLWVOY-UHFFFAOYSA-N
XLogP6.62
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline
CID 16661279
[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate
CID 59224339
[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
CID 143893625
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate
CID 25008835
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
CID 58505031
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-methylperoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 121274737
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-propoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 69038538
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline
CID 89490620
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline
CID 147668564
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 59224343

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine?
The IUPAC name of N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine (CID 121274761) is N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine.
What is the SMILES notation for N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine?
The canonical SMILES for N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine is COc1cc(ON(C)C)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine?
The InChIKey is ORKSVUQFOLWVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-18-8-9-20(32(33)34)14-26(18)36-17-24-22(12-13-25-28(24)19(2)16-29(3,4)30-25)23-11-10-21(37-31(5)6)15-27(23)35-7/h8-16,30H,17H2,1-7H3.
What are the key properties of N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine?
N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine has a molecular weight of 503.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine is sourced from PubChem (CID 121274761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).