4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline

C27H34N2O4 — CID 70839324

IUPAC4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2cc(COCC3CCOCC3)ccn2)nc2ccccc12
InChIInChI=1S/C27H34N2O4/c1-3-4-13-32-27-20(2)25(29-24-8-6-5-7-23(24)27)19-33-26-16-22(9-12-28-26)18-31-17-21-10-14-30-15-11-21/h5-9,12,16,21H,3-4,10-11,13-15,17-19H2,1-2H3
InChIKeyIRTMQZWDSZHPPD-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.64
Rot. Bonds11

About 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline

4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline (PubChem CID 70839324) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline.

Molecular Properties

Compound Name4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline
PubChem CID70839324
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2cc(COCC3CCOCC3)ccn2)nc2ccccc12
InChIInChI=1S/C27H34N2O4/c1-3-4-13-32-27-20(2)25(29-24-8-6-5-7-23(24)27)19-33-26-16-22(9-12-28-26)18-31-17-21-10-14-30-15-11-21/h5-9,12,16,21H,3-4,10-11,13-15,17-19H2,1-2H3
InChIKeyIRTMQZWDSZHPPD-UHFFFAOYSA-N
XLogP5.64
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline with MolForge

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Related Compounds

4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
CID 70839489
4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
CID 70839607
4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline
CID 70839384
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline
CID 70839492
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
CID 70839620
4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
CID 70884284
3-methyl-2-[[5-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]oxymethyl]-4-phenylmethoxyquinoline
CID 59526991
(4-butoxy-3-methylquinolin-2-yl)methyl morpholine-4-carboxylate
CID 70839227
2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122
3-methyl-4-phenylmethoxy-2-(pyridin-2-yloxymethyl)quinoline
CID 59527387
2-[[4-(3-methoxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-4-phenylmethoxyquinoline
CID 59526863

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline?
The IUPAC name of 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline (CID 70839324) is 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline.
What is the SMILES notation for 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline?
The canonical SMILES for 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline is CCCCOc1c(C)c(COc2cc(COCC3CCOCC3)ccn2)nc2ccccc12.
What is the InChIKey of 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline?
The InChIKey is IRTMQZWDSZHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-4-13-32-27-20(2)25(29-24-8-6-5-7-23(24)27)19-33-26-16-22(9-12-28-26)18-31-17-21-10-14-30-15-11-21/h5-9,12,16,21H,3-4,10-11,13-15,17-19H2,1-2H3.
What are the key properties of 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline?
4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline has a molecular weight of 450.58 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline is sourced from PubChem (CID 70839324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).