(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione

C25H23N3O3 — CID 119079370

IUPAC(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1[C@H]3C4C3[C@@H]2C2C4[C@@]21COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O3/c1-26-23(29)27-20-16-15-17(16)22(28(27)24(26)30)25(18(15)19(20)25)12-31-21(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-22H,12H2,1H3/t15?,16?,17-,18?,19?,20+,22-,25-/m0/s1
InChIKeyQRJSGOUPTNBFBA-AVOHXNACSA-N
MW413.48 g/mol
LogP2.37
Rot. Bonds5

About (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione

(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (PubChem CID 119079370) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione.

Molecular Properties

Compound Name(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
PubChem CID119079370
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1[C@H]3C4C3[C@@H]2C2C4[C@@]21COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O3/c1-26-23(29)27-20-16-15-17(16)22(28(27)24(26)30)25(18(15)19(20)25)12-31-21(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-22H,12H2,1H3/t15?,16?,17-,18?,19?,20+,22-,25-/m0/s1
InChIKeyQRJSGOUPTNBFBA-AVOHXNACSA-N
XLogP2.37
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The IUPAC name of (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (CID 119079370) is (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione.
What is the SMILES notation for (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The canonical SMILES for (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione is Cn1c(=O)n2n(c1=O)[C@H]1[C@H]3C4C3[C@@H]2C2C4[C@@]21COC(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The InChIKey is QRJSGOUPTNBFBA-AVOHXNACSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-26-23(29)27-20-16-15-17(16)22(28(27)24(26)30)25(18(15)19(20)25)12-31-21(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-22H,12H2,1H3/t15?,16?,17-,18?,19?,20+,22-,25-/m0/s1.
What are the key properties of (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione has a molecular weight of 413.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione is sourced from PubChem (CID 119079370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).