4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol

C46H47N3O7 — CID 161253114

IUPAC4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1.OCc1ccc(CCc2ccc(O)cn2)cc1
InChIInChI=1S/C32H32N2O5.C14H15NO2/c1-21-16-28-31(36)27-13-12-25(18-29(27)39-32(28)30(17-21)37-15-14-34(2)3)38-26-11-10-24(33-19-26)9-8-22-4-6-23(20-35)7-5-22;16-10-12-3-1-11(2-4-12)5-6-13-7-8-14(17)9-15-13/h4-7,10-13,16-19,35H,8-9,14-15,20H2,1-3H3;1-4,7-9,16-17H,5-6,10H2
InChIKeyVBNPPWQPZTXKBE-UHFFFAOYSA-N
MW753.90 g/mol
LogP7.72
Rot. Bonds14

About 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol

4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol (PubChem CID 161253114) has the molecular formula C46H47N3O7 and a molecular weight of 753.90 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol
PubChem CID161253114
Molecular FormulaC46H47N3O7
Molecular Weight753.90 g/mol
Exact Mass753.34
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1.OCc1ccc(CCc2ccc(O)cn2)cc1
InChIInChI=1S/C32H32N2O5.C14H15NO2/c1-21-16-28-31(36)27-13-12-25(18-29(27)39-32(28)30(17-21)37-15-14-34(2)3)38-26-11-10-24(33-19-26)9-8-22-4-6-23(20-35)7-5-22;16-10-12-3-1-11(2-4-12)5-6-13-7-8-14(17)9-15-13/h4-7,10-13,16-19,35H,8-9,14-15,20H2,1-3H3;1-4,7-9,16-17H,5-6,10H2
InChIKeyVBNPPWQPZTXKBE-UHFFFAOYSA-N
XLogP7.72
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol (CID 161253114) is 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1.OCc1ccc(CCc2ccc(O)cn2)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol?
The InChIKey is VBNPPWQPZTXKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5.C14H15NO2/c1-21-16-28-31(36)27-13-12-25(18-29(27)39-32(28)30(17-21)37-15-14-34(2)3)38-26-11-10-24(33-19-26)9-8-22-4-6-23(20-35)7-5-22;16-10-12-3-1-11(2-4-12)5-6-13-7-8-14(17)9-15-13/h4-7,10-13,16-19,35H,8-9,14-15,20H2,1-3H3;1-4,7-9,16-17H,5-6,10H2.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol?
4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol has a molecular weight of 753.90 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol is sourced from PubChem (CID 161253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).