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

C29H33N3O5 — CID 23731361

IUPAC(1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C29H33N3O5/c1-4-6-16-30-18-22(33)32-25(20-12-14-21(37-3)15-13-20)23-24(27(35)31(5-2)26(23)34)29(32,28(30)36)17-19-10-8-7-9-11-19/h7-15,23-25H,4-6,16-18H2,1-3H3/t23-,24-,25-,29-/m1/s1
InChIKeyFMKFVWDWQSYDFG-DOUCHOMGSA-N
MW503.60 g/mol
LogP2.82
Rot. Bonds8

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

(1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731361) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-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-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731361
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name(1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C29H33N3O5/c1-4-6-16-30-18-22(33)32-25(20-12-14-21(37-3)15-13-20)23-24(27(35)31(5-2)26(23)34)29(32,28(30)36)17-19-10-8-7-9-11-19/h7-15,23-25H,4-6,16-18H2,1-3H3/t23-,24-,25-,29-/m1/s1
InChIKeyFMKFVWDWQSYDFG-DOUCHOMGSA-N
XLogP2.82
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-11-butyl-4-ethyl-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-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731361) is (1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-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-11-butyl-4-ethyl-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-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is FMKFVWDWQSYDFG-DOUCHOMGSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-4-6-16-30-18-22(33)32-25(20-12-14-21(37-3)15-13-20)23-24(27(35)31(5-2)26(23)34)29(32,28(30)36)17-19-10-8-7-9-11-19/h7-15,23-25H,4-6,16-18H2,1-3H3/t23-,24-,25-,29-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 503.60 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1-benzyl-11-butyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).