(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one

C21H26N2O2 — CID 25227568

IUPAC(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
SMILESCC[C@]12CCCn3c(COC)cc(c31)-c1ccccc1NC(=O)CC2
InChIInChI=1S/C21H26N2O2/c1-3-21-10-6-12-23-15(14-25-2)13-17(20(21)23)16-7-4-5-8-18(16)22-19(24)9-11-21/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,22,24)/t21-/m1/s1
InChIKeyFGHROJSHRIKSBW-OAQYLSRUSA-N
MW338.45 g/mol
LogP4.48
Rot. Bonds3

About (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one

(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one (PubChem CID 25227568) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one.

Molecular Properties

Compound Name(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
PubChem CID25227568
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
SMILESCC[C@]12CCCn3c(COC)cc(c31)-c1ccccc1NC(=O)CC2
InChIInChI=1S/C21H26N2O2/c1-3-21-10-6-12-23-15(14-25-2)13-17(20(21)23)16-7-4-5-8-18(16)22-19(24)9-11-21/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,22,24)/t21-/m1/s1
InChIKeyFGHROJSHRIKSBW-OAQYLSRUSA-N
XLogP4.48
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one with MolForge

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Related Compounds

(12R)-17-(ethoxymethyl)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
CID 25227569
(12R)-12-ethyl-17-(hydroxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
CID 25227578
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((2-methylamino)ethyl)-, hydrobromide
CID 3043822
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((3-methylamino)propyl)-, hydrochloride
CID 3043818
1H-(1,4)-Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((2-ethylamino)ethyl)-, hydrobromide
CID 3043824
(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
CID 57392373
Rubrumline N
CID 118734978
Kopsiyunnanine H
CID 46848462
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((3-ethylamino)propyl)-, hydrochloride
CID 3043828
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((4-methylamino)butyl)-, hydrochloride
CID 3043836
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-(4-(ethylamino)butyl)-, monohydrochloride
CID 3043838
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-10-methyl-1-((2-methylamino)ethyl)-1-propyl-, hydrochloride
CID 3043840

Frequently Asked Questions

What is the IUPAC name of (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one?
The IUPAC name of (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one (CID 25227568) is (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one.
What is the SMILES notation for (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one?
The canonical SMILES for (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one is CC[C@]12CCCn3c(COC)cc(c31)-c1ccccc1NC(=O)CC2.
What is the InChIKey of (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one?
The InChIKey is FGHROJSHRIKSBW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-21-10-6-12-23-15(14-25-2)13-17(20(21)23)16-7-4-5-8-18(16)22-19(24)9-11-21/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,22,24)/t21-/m1/s1.
What are the key properties of (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one?
(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one has a molecular weight of 338.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one is sourced from PubChem (CID 25227568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).