(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

C22H28N2O2 — CID 25227569

IUPAC(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
SMILESCCOCc1cc2c3n1CCC[C@]3(CC)CCC(=O)Nc1ccccc1-2
InChIInChI=1S/C22H28N2O2/c1-3-22-11-7-13-24-16(15-26-4-2)14-18(21(22)24)17-8-5-6-9-19(17)23-20(25)10-12-22/h5-6,8-9,14H,3-4,7,10-13,15H2,1-2H3,(H,23,25)/t22-/m1/s1
InChIKeyUNVXNWJNODKIRV-JOCHJYFZSA-N
MW352.48 g/mol
LogP4.87
Rot. Bonds4

About (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

(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 (PubChem CID 25227569) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25227569
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(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
SMILESCCOCc1cc2c3n1CCC[C@]3(CC)CCC(=O)Nc1ccccc1-2
InChIInChI=1S/C22H28N2O2/c1-3-22-11-7-13-24-16(15-26-4-2)14-18(21(22)24)17-8-5-6-9-19(17)23-20(25)10-12-22/h5-6,8-9,14H,3-4,7,10-13,15H2,1-2H3,(H,23,25)/t22-/m1/s1
InChIKeyUNVXNWJNODKIRV-JOCHJYFZSA-N
XLogP4.87
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-(3-aminopropyl)-, hydrochloride
CID 3043830
3-Phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 46227709
(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
CID 57392373
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCc1cc2c3n1CCC[C@]3(CC)CCC(=O)Nc1ccccc1-2.
What is the InChIKey of (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?
The InChIKey is UNVXNWJNODKIRV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-22-11-7-13-24-16(15-26-4-2)14-18(21(22)24)17-8-5-6-9-19(17)23-20(25)10-12-22/h5-6,8-9,14H,3-4,7,10-13,15H2,1-2H3,(H,23,25)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.48 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25227569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).