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

C25H23N3O3 — CID 119079013

IUPAC(1R,2S,10S,11S,12R,13R)-3-(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)C1(COC(c3ccccc3)c3ccccc3)[C@H]3C4C5C(C2C43)[C@H]51
InChIInChI=1S/C25H23N3O3/c1-26-23(29)27-21-17-15-16-18(21)20(16)25(19(15)17,28(27)24(26)30)12-31-22(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-,21?,25?/m0/s1
InChIKeyQXZGEFKPNBLQFJ-SOEIIMTASA-N
MW413.48 g/mol
LogP2.16
Rot. Bonds5

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

(1R,2S,10S,11S,12R,13R)-3-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (PubChem CID 119079013) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1R,2S,10S,11S,12R,13R)-3-(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,2S,10S,11S,12R,13R)-3-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
PubChem CID119079013
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(1R,2S,10S,11S,12R,13R)-3-(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)C1(COC(c3ccccc3)c3ccccc3)[C@H]3C4C5C(C2C43)[C@H]51
InChIInChI=1S/C25H23N3O3/c1-26-23(29)27-21-17-15-16-18(21)20(16)25(19(15)17,28(27)24(26)30)12-31-22(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-,21?,25?/m0/s1
InChIKeyQXZGEFKPNBLQFJ-SOEIIMTASA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,12R,13R)-3-(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,2S,10S,11S,12R,13R)-3-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (CID 119079013) is (1R,2S,10S,11S,12R,13R)-3-(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,2S,10S,11S,12R,13R)-3-(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,2S,10S,11S,12R,13R)-3-(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)C1(COC(c3ccccc3)c3ccccc3)[C@H]3C4C5C(C2C43)[C@H]51.
What is the InChIKey of (1R,2S,10S,11S,12R,13R)-3-(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 QXZGEFKPNBLQFJ-SOEIIMTASA-N. The full InChI is InChI=1S/C25H23N3O3/c1-26-23(29)27-21-17-15-16-18(21)20(16)25(19(15)17,28(27)24(26)30)12-31-22(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-,21?,25?/m0/s1.
What are the key properties of (1R,2S,10S,11S,12R,13R)-3-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
(1R,2S,10S,11S,12R,13R)-3-(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 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,12R,13R)-3-(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 119079013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).