(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H29N5O — CID 164693308

IUPAC(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4cccc5ncnn45)C3)[C@H](Cc3ccccc3)N12
InChIInChI=1S/C25H29N5O/c31-25-11-5-9-22-19-13-20(23(29(22)25)12-18-6-2-1-3-7-18)15-28(14-19)16-21-8-4-10-24-26-17-27-30(21)24/h1-4,6-8,10,17,19-20,22-23H,5,9,11-16H2/t19-,20+,22+,23+/m1/s1
InChIKeyDWSYOBINSDOVRP-VAPSRWTKSA-N
MW415.54 g/mol
LogP3.17
Rot. Bonds4

About (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164693308) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164693308
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4cccc5ncnn45)C3)[C@H](Cc3ccccc3)N12
InChIInChI=1S/C25H29N5O/c31-25-11-5-9-22-19-13-20(23(29(22)25)12-18-6-2-1-3-7-18)15-28(14-19)16-21-8-4-10-24-26-17-27-30(21)24/h1-4,6-8,10,17,19-20,22-23H,5,9,11-16H2/t19-,20+,22+,23+/m1/s1
InChIKeyDWSYOBINSDOVRP-VAPSRWTKSA-N
XLogP3.17
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689883
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670
N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169422365
(1R,2S,8S,9S)-8-benzyl-11-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688905
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694602
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164693308) is (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4cccc5ncnn45)C3)[C@H](Cc3ccccc3)N12.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is DWSYOBINSDOVRP-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H29N5O/c31-25-11-5-9-22-19-13-20(23(29(22)25)12-18-6-2-1-3-7-18)15-28(14-19)16-21-8-4-10-24-26-17-27-30(21)24/h1-4,6-8,10,17,19-20,22-23H,5,9,11-16H2/t19-,20+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 415.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).