12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C24H28N6O2 — CID 163920744

IUPAC12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCc1ccccc1CCn1c(=O)n2ncnc2c2cc(CN3C[C@@H](C)O[C@@H](C)C3)cnc21
InChIInChI=1S/C24H28N6O2/c1-16-6-4-5-7-20(16)8-9-29-22-21(23-26-15-27-30(23)24(29)31)10-19(11-25-22)14-28-12-17(2)32-18(3)13-28/h4-7,10-11,15,17-18H,8-9,12-14H2,1-3H3/t17-,18+
InChIKeyRAEYTHGALURBOH-HDICACEKSA-N
MW432.53 g/mol
LogP2.60
Rot. Bonds5

About 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 163920744) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID163920744
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCc1ccccc1CCn1c(=O)n2ncnc2c2cc(CN3C[C@@H](C)O[C@@H](C)C3)cnc21
InChIInChI=1S/C24H28N6O2/c1-16-6-4-5-7-20(16)8-9-29-22-21(23-26-15-27-30(23)24(29)31)10-19(11-25-22)14-28-12-17(2)32-18(3)13-28/h4-7,10-11,15,17-18H,8-9,12-14H2,1-3H3/t17-,18+
InChIKeyRAEYTHGALURBOH-HDICACEKSA-N
XLogP2.60
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Related Compounds

12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 123772157
12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118114952
8-[(3,4-dichlorophenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706441
8-[(3,5-difluoro-4-methoxyphenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115367
12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115438
11-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157053027
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 25339993
11-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123221951
(2R,6S)-2,6-dimethyl-4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]morpholine
CID 56704570
2,6-dimethyl-4-[(1-methylisoquinolin-4-yl)methyl]morpholine
CID 170588997
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069
4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methylmorpholine
CID 87015309

Frequently Asked Questions

What is the IUPAC name of 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 163920744) is 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is Cc1ccccc1CCn1c(=O)n2ncnc2c2cc(CN3C[C@@H](C)O[C@@H](C)C3)cnc21.
What is the InChIKey of 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is RAEYTHGALURBOH-HDICACEKSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16-6-4-5-7-20(16)8-9-29-22-21(23-26-15-27-30(23)24(29)31)10-19(11-25-22)14-28-12-17(2)32-18(3)13-28/h4-7,10-11,15,17-18H,8-9,12-14H2,1-3H3/t17-,18+.
What are the key properties of 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 432.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 163920744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).