4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one

C30H30N4O5 — CID 162370163

IUPAC4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NCc5ccc(CO)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H30N4O5/c1-19-12-25-29(36)24-8-6-22(14-26(24)39-30(25)27(13-19)37-11-10-34(2)3)38-23-7-9-28(33-17-23)32-16-20-4-5-21(18-35)31-15-20/h4-9,12-15,17,35H,10-11,16,18H2,1-3H3,(H,32,33)
InChIKeyTZXRBAXNEISPEY-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.88
Rot. Bonds10

About 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one

4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one (PubChem CID 162370163) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one
PubChem CID162370163
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NCc5ccc(CO)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H30N4O5/c1-19-12-25-29(36)24-8-6-22(14-26(24)39-30(25)27(13-19)37-11-10-34(2)3)38-23-7-9-28(33-17-23)32-16-20-4-5-21(18-35)31-15-20/h4-9,12-15,17,35H,10-11,16,18H2,1-3H3,(H,32,33)
InChIKeyTZXRBAXNEISPEY-UHFFFAOYSA-N
XLogP4.88
TPSA109.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one (CID 162370163) is 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NCc5ccc(CO)nc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The InChIKey is TZXRBAXNEISPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-19-12-25-29(36)24-8-6-22(14-26(24)39-30(25)27(13-19)37-11-10-34(2)3)38-23-7-9-28(33-17-23)32-16-20-4-5-21(18-35)31-15-20/h4-9,12-15,17,35H,10-11,16,18H2,1-3H3,(H,32,33).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one has a molecular weight of 526.59 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-pyridinyl]oxy]-2-methylxanthen-9-one is sourced from PubChem (CID 162370163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).