5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one

C22H26N4O5S — CID 155388375

IUPAC5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one
SMILESCCC1COCC(=O)N1c1cc(C(C)S(C)(=O)=O)cc(-c2ccc3[nH]c(CO)cc3n2)n1
InChIInChI=1S/C22H26N4O5S/c1-4-16-11-31-12-22(28)26(16)21-8-14(13(2)32(3,29)30)7-19(25-21)18-6-5-17-20(24-18)9-15(10-27)23-17/h5-9,13,16,23,27H,4,10-12H2,1-3H3
InChIKeySCDQYGNFQMLWLV-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.36
Rot. Bonds6

About 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one

5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one (PubChem CID 155388375) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one
PubChem CID155388375
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one
SMILESCCC1COCC(=O)N1c1cc(C(C)S(C)(=O)=O)cc(-c2ccc3[nH]c(CO)cc3n2)n1
InChIInChI=1S/C22H26N4O5S/c1-4-16-11-31-12-22(28)26(16)21-8-14(13(2)32(3,29)30)7-19(25-21)18-6-5-17-20(24-18)9-15(10-27)23-17/h5-9,13,16,23,27H,4,10-12H2,1-3H3
InChIKeySCDQYGNFQMLWLV-UHFFFAOYSA-N
XLogP2.36
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one?
The IUPAC name of 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one (CID 155388375) is 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one.
What is the SMILES notation for 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one?
The canonical SMILES for 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one is CCC1COCC(=O)N1c1cc(C(C)S(C)(=O)=O)cc(-c2ccc3[nH]c(CO)cc3n2)n1.
What is the InChIKey of 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one?
The InChIKey is SCDQYGNFQMLWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-4-16-11-31-12-22(28)26(16)21-8-14(13(2)32(3,29)30)7-19(25-21)18-6-5-17-20(24-18)9-15(10-27)23-17/h5-9,13,16,23,27H,4,10-12H2,1-3H3.
What are the key properties of 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one?
5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one has a molecular weight of 458.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 155388375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).