[5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid

C31H29N3O6 — CID 121393843

IUPAC[5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid
SMILESCOc1ccc(COc2cc(N3CCOCC3)cc(-c3cccc4c3Oc3cc(NC(=O)O)ccc3C4)n2)cc1
InChIInChI=1S/C31H29N3O6/c1-37-25-9-5-20(6-10-25)19-39-29-18-24(34-11-13-38-14-12-34)17-27(33-29)26-4-2-3-22-15-21-7-8-23(32-31(35)36)16-28(21)40-30(22)26/h2-10,16-18,32H,11-15,19H2,1H3,(H,35,36)
InChIKeyBSLOAYIRVCZFLJ-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.96
Rot. Bonds7

About [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid

[5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid (PubChem CID 121393843) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid
PubChem CID121393843
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name[5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid
SMILESCOc1ccc(COc2cc(N3CCOCC3)cc(-c3cccc4c3Oc3cc(NC(=O)O)ccc3C4)n2)cc1
InChIInChI=1S/C31H29N3O6/c1-37-25-9-5-20(6-10-25)19-39-29-18-24(34-11-13-38-14-12-34)17-27(33-29)26-4-2-3-22-15-21-7-8-23(32-31(35)36)16-28(21)40-30(22)26/h2-10,16-18,32H,11-15,19H2,1H3,(H,35,36)
InChIKeyBSLOAYIRVCZFLJ-UHFFFAOYSA-N
XLogP5.96
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid?
The IUPAC name of [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid (CID 121393843) is [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid.
What is the SMILES notation for [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid?
The canonical SMILES for [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid is COc1ccc(COc2cc(N3CCOCC3)cc(-c3cccc4c3Oc3cc(NC(=O)O)ccc3C4)n2)cc1.
What is the InChIKey of [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid?
The InChIKey is BSLOAYIRVCZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-37-25-9-5-20(6-10-25)19-39-29-18-24(34-11-13-38-14-12-34)17-27(33-29)26-4-2-3-22-15-21-7-8-23(32-31(35)36)16-28(21)40-30(22)26/h2-10,16-18,32H,11-15,19H2,1H3,(H,35,36).
What are the key properties of [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid?
[5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid has a molecular weight of 539.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]-9H-xanthen-3-yl]carbamic acid is sourced from PubChem (CID 121393843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).