12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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

C25H32N6O3 — CID 161128565

IUPAC12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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
SMILESC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(C)N4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1
InChIInChI=1S/C24H28N6O3.CH4/c1-15-11-28(12-16(2)33-15)17(3)19-9-21-22(25-10-19)29(24(31)30-23(21)26-14-27-30)13-18-5-7-20(32-4)8-6-18;/h5-10,14-17H,11-13H2,1-4H3;1H4/t15-,16+,17?;
InChIKeyULWMVIOPNIOJMP-NDRUTXPUSA-N
MW464.57 g/mol
LogP3.30
Rot. Bonds5

About 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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

12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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 (PubChem CID 161128565) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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.

Molecular Properties

Compound Name12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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
PubChem CID161128565
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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
SMILESC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(C)N4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1
InChIInChI=1S/C24H28N6O3.CH4/c1-15-11-28(12-16(2)33-15)17(3)19-9-21-22(25-10-19)29(24(31)30-23(21)26-14-27-30)13-18-5-7-20(32-4)8-6-18;/h5-10,14-17H,11-13H2,1-4H3;1H4/t15-,16+,17?;
InChIKeyULWMVIOPNIOJMP-NDRUTXPUSA-N
XLogP3.30
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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?
The IUPAC name of 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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 161128565) is 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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.
What is the SMILES notation for 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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?
The canonical SMILES for 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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 is C.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(C)N4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1.
What is the InChIKey of 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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?
The InChIKey is ULWMVIOPNIOJMP-NDRUTXPUSA-N. The full InChI is InChI=1S/C24H28N6O3.CH4/c1-15-11-28(12-16(2)33-15)17(3)19-9-21-22(25-10-19)29(24(31)30-23(21)26-14-27-30)13-18-5-7-20(32-4)8-6-18;/h5-10,14-17H,11-13H2,1-4H3;1H4/t15-,16+,17?;.
What are the key properties of 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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?
12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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 has a molecular weight of 464.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-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 is sourced from PubChem (CID 161128565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).