(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine

C17H20N4O2 — CID 946665

IUPAC(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
SMILESCOc1cccc2[nH]c3c(N4C[C@H](C)O[C@@H](C)C4)ncnc3c12
InChIInChI=1S/C17H20N4O2/c1-10-7-21(8-11(2)23-10)17-16-15(18-9-19-17)14-12(20-16)5-4-6-13(14)22-3/h4-6,9-11,20H,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyJSQKNGMRIXVNMF-QWRGUYRKSA-N
MW312.37 g/mol
LogP2.73
Rot. Bonds2

About (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine

(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine (PubChem CID 946665) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
PubChem CID946665
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
SMILESCOc1cccc2[nH]c3c(N4C[C@H](C)O[C@@H](C)C4)ncnc3c12
InChIInChI=1S/C17H20N4O2/c1-10-7-21(8-11(2)23-10)17-16-15(18-9-19-17)14-12(20-16)5-4-6-13(14)22-3/h4-6,9-11,20H,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyJSQKNGMRIXVNMF-QWRGUYRKSA-N
XLogP2.73
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine with MolForge

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Related Compounds

(2R,6S)-2,6-dimethyl-4-(9-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 941513
4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 7561994
4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 3782879
2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 5222134
(2R,6R)-4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 940941
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 930329
4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
CID 3658725
(2R,6S)-4-(8-methoxyquinolin-5-yl)-2,6-dimethylmorpholine
CID 118006697
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
(2S,6S)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271146
(2R,6R)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271148
9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2045174

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
The IUPAC name of (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine (CID 946665) is (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine is COc1cccc2[nH]c3c(N4C[C@H](C)O[C@@H](C)C4)ncnc3c12.
What is the InChIKey of (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
The InChIKey is JSQKNGMRIXVNMF-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-7-21(8-11(2)23-10)17-16-15(18-9-19-17)14-12(20-16)5-4-6-13(14)22-3/h4-6,9-11,20H,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine has a molecular weight of 312.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine is sourced from PubChem (CID 946665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).