4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one

C31H31N5O3 — CID 121395222

IUPAC4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CN(Cc5cccnc5)C4)cc2C3)[nH]1
InChIInChI=1S/C31H31N5O3/c37-30-16-26(36-9-11-38-12-10-36)15-28(34-30)27-5-1-4-22-13-23-14-24(6-7-29(23)39-31(22)27)33-25-19-35(20-25)18-21-3-2-8-32-17-21/h1-8,14-17,25,33H,9-13,18-20H2,(H,34,37)
InChIKeyLLGUVWSHSKIPJT-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.27
Rot. Bonds6

About 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one (PubChem CID 121395222) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
PubChem CID121395222
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CN(Cc5cccnc5)C4)cc2C3)[nH]1
InChIInChI=1S/C31H31N5O3/c37-30-16-26(36-9-11-38-12-10-36)15-28(34-30)27-5-1-4-22-13-23-14-24(6-7-29(23)39-31(22)27)33-25-19-35(20-25)18-21-3-2-8-32-17-21/h1-8,14-17,25,33H,9-13,18-20H2,(H,34,37)
InChIKeyLLGUVWSHSKIPJT-UHFFFAOYSA-N
XLogP4.27
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one (CID 121395222) is 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CN(Cc5cccnc5)C4)cc2C3)[nH]1.
What is the InChIKey of 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The InChIKey is LLGUVWSHSKIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c37-30-16-26(36-9-11-38-12-10-36)15-28(34-30)27-5-1-4-22-13-23-14-24(6-7-29(23)39-31(22)27)33-25-19-35(20-25)18-21-3-2-8-32-17-21/h1-8,14-17,25,33H,9-13,18-20H2,(H,34,37).
What are the key properties of 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one has a molecular weight of 521.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121395222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).