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

C33H32N2O5 — CID 153429808

IUPAC4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(C(=O)c4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C33H32N2O5/c1-21-16-28-32(38)27-13-10-24(18-29(27)40-33(28)30(17-21)39-15-14-35(2)3)31(37)25-9-12-26(34-19-25)11-8-22-4-6-23(20-36)7-5-22/h4-7,9-10,12-13,16-19,36H,8,11,14-15,20H2,1-3H3
InChIKeyPINCJOOKCCAHPT-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.10
Rot. Bonds10

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

4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one (PubChem CID 153429808) 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-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one
PubChem CID153429808
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(C(=O)c4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C33H32N2O5/c1-21-16-28-32(38)27-13-10-24(18-29(27)40-33(28)30(17-21)39-15-14-35(2)3)31(37)25-9-12-26(34-19-25)11-8-22-4-6-23(20-36)7-5-22/h4-7,9-10,12-13,16-19,36H,8,11,14-15,20H2,1-3H3
InChIKeyPINCJOOKCCAHPT-UHFFFAOYSA-N
XLogP5.10
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one (CID 153429808) is 4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(C(=O)c4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The InChIKey is PINCJOOKCCAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-21-16-28-32(38)27-13-10-24(18-29(27)40-33(28)30(17-21)39-15-14-35(2)3)31(37)25-9-12-26(34-19-25)11-8-22-4-6-23(20-36)7-5-22/h4-7,9-10,12-13,16-19,36H,8,11,14-15,20H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one has a molecular weight of 536.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 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-(hydroxymethyl)phenyl]ethyl]pyridine-3-carbonyl]-2-methylxanthen-9-one is sourced from PubChem (CID 153429808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).