(10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C20H22Cl2N4O — CID 11598824

IUPAC(10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CCOC
InChIInChI=1S/C20H22Cl2N4O/c1-4-14-11-26-20-17(25(14)7-8-27-3)9-12(2)23-19(20)18(24-26)15-6-5-13(21)10-16(15)22/h5-6,9-10,14H,4,7-8,11H2,1-3H3/t14-/m0/s1
InChIKeyOKWDLKHJGAXFSE-AWEZNQCLSA-N
MW405.33 g/mol
LogP4.96
Rot. Bonds5

About (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

(10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 11598824) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name(10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID11598824
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC Name(10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CCOC
InChIInChI=1S/C20H22Cl2N4O/c1-4-14-11-26-20-17(25(14)7-8-27-3)9-12(2)23-19(20)18(24-26)15-6-5-13(21)10-16(15)22/h5-6,9-10,14H,4,7-8,11H2,1-3H3/t14-/m0/s1
InChIKeyOKWDLKHJGAXFSE-AWEZNQCLSA-N
XLogP4.96
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 11598824) is (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CCOC.
What is the InChIKey of (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is OKWDLKHJGAXFSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c1-4-14-11-26-20-17(25(14)7-8-27-3)9-12(2)23-19(20)18(24-26)15-6-5-13(21)10-16(15)22/h5-6,9-10,14H,4,7-8,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
(10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 405.33 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-3-(2,4-dichlorophenyl)-10-ethyl-9-(2-methoxyethyl)-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 11598824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).