(1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

C22H27N3O6 — CID 23731359

IUPAC(1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O
InChIInChI=1S/C22H27N3O6/c1-5-24-19(27)16-17(20(24)28)22(2)21(29)23(10-11-30-3)12-15(26)25(22)18(16)13-6-8-14(31-4)9-7-13/h6-9,16-18H,5,10-12H2,1-4H3/t16-,17-,18-,22-/m1/s1
InChIKeyNQYPISDMCQLZSS-OZQHCQBDSA-N
MW429.47 g/mol
LogP0.45
Rot. Bonds6

About (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

(1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731359) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731359
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O
InChIInChI=1S/C22H27N3O6/c1-5-24-19(27)16-17(20(24)28)22(2)21(29)23(10-11-30-3)12-15(26)25(22)18(16)13-6-8-14(31-4)9-7-13/h6-9,16-18H,5,10-12H2,1-4H3/t16-,17-,18-,22-/m1/s1
InChIKeyNQYPISDMCQLZSS-OZQHCQBDSA-N
XLogP0.45
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731359) is (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.
What is the SMILES notation for (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is NQYPISDMCQLZSS-OZQHCQBDSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-5-24-19(27)16-17(20(24)28)22(2)21(29)23(10-11-30-3)12-15(26)25(22)18(16)13-6-8-14(31-4)9-7-13/h6-9,16-18H,5,10-12H2,1-4H3/t16-,17-,18-,22-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 429.47 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).