(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione

C27H26N4O2 — CID 98556681

IUPAC(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3C4C5[C@@]16CCN(Cc1ccccc1)CC[C@@]56[C@@H]2[C@@H]43
InChIInChI=1S/C27H26N4O2/c32-24-29(17-9-5-2-6-10-17)25(33)31-23-20-18-19(20)22(30(24)31)26-11-13-28(14-12-27(23,26)21(18)26)15-16-7-3-1-4-8-16/h1-10,18-23H,11-15H2/t18?,19-,20+,21?,22-,23-,26-,27-/m0/s1
InChIKeyCKKYAHQBURBLEC-MHLVMBKRSA-N
MW438.53 g/mol
LogP2.68
Rot. Bonds3

About (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione

(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione (PubChem CID 98556681) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione.

Molecular Properties

Compound Name(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
PubChem CID98556681
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3C4C5[C@@]16CCN(Cc1ccccc1)CC[C@@]56[C@@H]2[C@@H]43
InChIInChI=1S/C27H26N4O2/c32-24-29(17-9-5-2-6-10-17)25(33)31-23-20-18-19(20)22(30(24)31)26-11-13-28(14-12-27(23,26)21(18)26)15-16-7-3-1-4-8-16/h1-10,18-23H,11-15H2/t18?,19-,20+,21?,22-,23-,26-,27-/m0/s1
InChIKeyCKKYAHQBURBLEC-MHLVMBKRSA-N
XLogP2.68
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
The IUPAC name of (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione (CID 98556681) is (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione.
What is the SMILES notation for (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
The canonical SMILES for (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3C4C5[C@@]16CCN(Cc1ccccc1)CC[C@@]56[C@@H]2[C@@H]43.
What is the InChIKey of (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
The InChIKey is CKKYAHQBURBLEC-MHLVMBKRSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-24-29(17-9-5-2-6-10-17)25(33)31-23-20-18-19(20)22(30(24)31)26-11-13-28(14-12-27(23,26)21(18)26)15-16-7-3-1-4-8-16/h1-10,18-23H,11-15H2/t18?,19-,20+,21?,22-,23-,26-,27-/m0/s1.
What are the key properties of (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione has a molecular weight of 438.53 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione is sourced from PubChem (CID 98556681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).