(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

C26H26ClN3O5 — CID 23640999

IUPAC(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1
InChIInChI=1S/C26H26ClN3O5/c1-25(2,3)30-21(31)18-19(22(30)32)26(4)23(33)28(16-8-6-7-15(27)13-16)24(34)29(26)20(18)14-9-11-17(35-5)12-10-14/h6-13,18-20H,1-5H3/t18-,19-,20-,26-/m1/s1
InChIKeySYWPMSLZWCINRG-QIRMHMFVSA-N
MW495.96 g/mol
LogP4.03
Rot. Bonds3

About (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (PubChem CID 23640999) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
PubChem CID23640999
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1
InChIInChI=1S/C26H26ClN3O5/c1-25(2,3)30-21(31)18-19(22(30)32)26(4)23(33)28(16-8-6-7-15(27)13-16)24(34)29(26)20(18)14-9-11-17(35-5)12-10-14/h6-13,18-20H,1-5H3/t18-,19-,20-,26-/m1/s1
InChIKeySYWPMSLZWCINRG-QIRMHMFVSA-N
XLogP4.03
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The IUPAC name of (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (CID 23640999) is (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.
What is the SMILES notation for (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The canonical SMILES for (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1.
What is the InChIKey of (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The InChIKey is SYWPMSLZWCINRG-QIRMHMFVSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-25(2,3)30-21(31)18-19(22(30)32)26(4)23(33)28(16-8-6-7-15(27)13-16)24(34)29(26)20(18)14-9-11-17(35-5)12-10-14/h6-13,18-20H,1-5H3/t18-,19-,20-,26-/m1/s1.
What are the key properties of (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone has a molecular weight of 495.96 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is sourced from PubChem (CID 23640999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).