2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

C21H26N4O4S — CID 41425171

IUPAC2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C21H26N4O4S/c1-13-10-24(11-14(2)29-13)17(26)12-30-21-23-18-15-6-4-5-7-16(15)22-19(18)20(27)25(21)8-9-28-3/h4-7,13-14,22H,8-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyXJLRMMDYGGLOKP-ZIAGYGMSSA-N
MW430.53 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 41425171) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID41425171
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C21H26N4O4S/c1-13-10-24(11-14(2)29-13)17(26)12-30-21-23-18-15-6-4-5-7-16(15)22-19(18)20(27)25(21)8-9-28-3/h4-7,13-14,22H,8-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyXJLRMMDYGGLOKP-ZIAGYGMSSA-N
XLogP2.25
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 24892500
methyl 5-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 7501629
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501664
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 7501653
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7455931
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
CID 7501656
ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
CID 7501644
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 41425171) is 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one is COCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is XJLRMMDYGGLOKP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13-10-24(11-14(2)29-13)17(26)12-30-21-23-18-15-6-4-5-7-16(15)22-19(18)20(27)25(21)8-9-28-3/h4-7,13-14,22H,8-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 430.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 41425171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).