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

C28H31N3O6 — CID 23731365

IUPAC(1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-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(Cc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C28H31N3O6/c1-4-30-25(33)22-23(26(30)34)28(16-18-8-6-5-7-9-18)27(35)29(14-15-36-2)17-21(32)31(28)24(22)19-10-12-20(37-3)13-11-19/h5-13,22-24H,4,14-17H2,1-3H3/t22-,23-,24-,28-/m1/s1
InChIKeyVSROKADBNJGWBK-CBUXHAPBSA-N
MW505.57 g/mol
LogP1.67
Rot. Bonds8

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

(1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731365) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731365
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name(1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-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(Cc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C28H31N3O6/c1-4-30-25(33)22-23(26(30)34)28(16-18-8-6-5-7-9-18)27(35)29(14-15-36-2)17-21(32)31(28)24(22)19-10-12-20(37-3)13-11-19/h5-13,22-24H,4,14-17H2,1-3H3/t22-,23-,24-,28-/m1/s1
InChIKeyVSROKADBNJGWBK-CBUXHAPBSA-N
XLogP1.67
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.67
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)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731365) is (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-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)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-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(Cc3ccccc3)[C@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is VSROKADBNJGWBK-CBUXHAPBSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-4-30-25(33)22-23(26(30)34)28(16-18-8-6-5-7-9-18)27(35)29(14-15-36-2)17-21(32)31(28)24(22)19-10-12-20(37-3)13-11-19/h5-13,22-24H,4,14-17H2,1-3H3/t22-,23-,24-,28-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 505.57 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1-benzyl-4-ethyl-11-(2-methoxyethyl)-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).