6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C34H37N5O3S2 — CID 121467828

IUPAC6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCc1ccc(C(CCN2CCOCC2)Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)nc1
InChIInChI=1S/C34H37N5O3S2/c1-23-5-7-27(35-22-23)28(9-10-38-11-15-41-16-12-38)36-24-6-8-30-32(19-24)43-31-4-2-3-26(34(31)44-30)29-20-25(21-33(40)37-29)39-13-17-42-18-14-39/h2-8,19-22,28,36H,9-18H2,1H3,(H,37,40)
InChIKeyGRSPLEWWEPOLNL-UHFFFAOYSA-N
MW627.84 g/mol
LogP6.07
Rot. Bonds8

About 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121467828) has the molecular formula C34H37N5O3S2 and a molecular weight of 627.84 g/mol. Its IUPAC name is 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121467828
Molecular FormulaC34H37N5O3S2
Molecular Weight627.84 g/mol
Exact Mass627.23
IUPAC Name6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCc1ccc(C(CCN2CCOCC2)Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)nc1
InChIInChI=1S/C34H37N5O3S2/c1-23-5-7-27(35-22-23)28(9-10-38-11-15-41-16-12-38)36-24-6-8-30-32(19-24)43-31-4-2-3-26(34(31)44-30)29-20-25(21-33(40)37-29)39-13-17-42-18-14-39/h2-8,19-22,28,36H,9-18H2,1H3,(H,37,40)
InChIKeyGRSPLEWWEPOLNL-UHFFFAOYSA-N
XLogP6.07
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.84
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121467828) is 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is Cc1ccc(C(CCN2CCOCC2)Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)nc1.
What is the InChIKey of 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is GRSPLEWWEPOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3S2/c1-23-5-7-27(35-22-23)28(9-10-38-11-15-41-16-12-38)36-24-6-8-30-32(19-24)43-31-4-2-3-26(34(31)44-30)29-20-25(21-33(40)37-29)39-13-17-42-18-14-39/h2-8,19-22,28,36H,9-18H2,1H3,(H,37,40).
What are the key properties of 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 627.84 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).