(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H31N5O — CID 164691215

IUPAC(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3nncn3CC)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H31N5O/c1-3-6-16-14-9-15(17-7-5-8-19(25)24(16)17)11-22(10-14)12-18-21-20-13-23(18)4-2/h13-17H,3-12H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKeyOTAVRCHYJFNXKX-YVSFHVDLSA-N
MW345.49 g/mol
LogP2.30
Rot. Bonds5

About (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164691215) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164691215
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3nncn3CC)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H31N5O/c1-3-6-16-14-9-15(17-7-5-8-19(25)24(16)17)11-22(10-14)12-18-21-20-13-23(18)4-2/h13-17H,3-12H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKeyOTAVRCHYJFNXKX-YVSFHVDLSA-N
XLogP2.30
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164691215) is (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3nncn3CC)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OTAVRCHYJFNXKX-YVSFHVDLSA-N. The full InChI is InChI=1S/C19H31N5O/c1-3-6-16-14-9-15(17-7-5-8-19(25)24(16)17)11-22(10-14)12-18-21-20-13-23(18)4-2/h13-17H,3-12H2,1-2H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 345.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164691215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).