6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C29H29N5O3 — CID 121393969

IUPAC6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCNc1ccc(CNc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)cn1
InChIInChI=1S/C29H29N5O3/c1-30-27-8-5-19(18-32-27)17-31-22-6-7-26-21(14-22)13-20-3-2-4-24(29(20)37-26)25-15-23(16-28(35)33-25)34-9-11-36-12-10-34/h2-8,14-16,18,31H,9-13,17H2,1H3,(H,30,32)(H,33,35)
InChIKeyUQERQZNVQWBJMN-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.62
Rot. Bonds6

About 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121393969) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121393969
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCNc1ccc(CNc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)cn1
InChIInChI=1S/C29H29N5O3/c1-30-27-8-5-19(18-32-27)17-31-22-6-7-26-21(14-22)13-20-3-2-4-24(29(20)37-26)25-15-23(16-28(35)33-25)34-9-11-36-12-10-34/h2-8,14-16,18,31H,9-13,17H2,1H3,(H,30,32)(H,33,35)
InChIKeyUQERQZNVQWBJMN-UHFFFAOYSA-N
XLogP4.62
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121393969) is 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CNc1ccc(CNc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)cn1.
What is the InChIKey of 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is UQERQZNVQWBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-30-27-8-5-19(18-32-27)17-31-22-6-7-26-21(14-22)13-20-3-2-4-24(29(20)37-26)25-15-23(16-28(35)33-25)34-9-11-36-12-10-34/h2-8,14-16,18,31H,9-13,17H2,1H3,(H,30,32)(H,33,35).
What are the key properties of 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 495.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121393969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).