4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one

C33H32N2O5 — CID 139480942

IUPAC4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one
SMILESCOc1ccc(CCc2ccc(C(=O)c3ccc4c(=O)c5cc(C)cc(OCCN(C)C)c5oc4c3)cn2)cc1
InChIInChI=1S/C33H32N2O5/c1-21-17-28-32(37)27-14-9-23(19-29(27)40-33(28)30(18-21)39-16-15-35(2)3)31(36)24-8-11-25(34-20-24)10-5-22-6-12-26(38-4)13-7-22/h6-9,11-14,17-20H,5,10,15-16H2,1-4H3
InChIKeyXPDABZBPTFALHE-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.61
Rot. Bonds10

About 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one

4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one (PubChem CID 139480942) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one
PubChem CID139480942
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one
SMILESCOc1ccc(CCc2ccc(C(=O)c3ccc4c(=O)c5cc(C)cc(OCCN(C)C)c5oc4c3)cn2)cc1
InChIInChI=1S/C33H32N2O5/c1-21-17-28-32(37)27-14-9-23(19-29(27)40-33(28)30(18-21)39-16-15-35(2)3)31(36)24-8-11-25(34-20-24)10-5-22-6-12-26(38-4)13-7-22/h6-9,11-14,17-20H,5,10,15-16H2,1-4H3
InChIKeyXPDABZBPTFALHE-UHFFFAOYSA-N
XLogP5.61
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one (CID 139480942) is 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one is COc1ccc(CCc2ccc(C(=O)c3ccc4c(=O)c5cc(C)cc(OCCN(C)C)c5oc4c3)cn2)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The InChIKey is XPDABZBPTFALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-21-17-28-32(37)27-14-9-23(19-29(27)40-33(28)30(18-21)39-16-15-35(2)3)31(36)24-8-11-25(34-20-24)10-5-22-6-12-26(38-4)13-7-22/h6-9,11-14,17-20H,5,10,15-16H2,1-4H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one has a molecular weight of 536.63 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[6-[2-(4-methoxyphenyl)ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one is sourced from PubChem (CID 139480942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).