1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C14H21N5O — CID 131946077

IUPAC1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C14H21N5O/c1-9(6-18-8-16-7-17-18)14(20)19-12-2-3-13(19)11-5-15-4-10(11)12/h7-13,15H,2-6H2,1H3/t9?,10-,11+,12-,13+
InChIKeyPOFRIDPLGWGJNV-LZJXMMRTSA-N
MW275.36 g/mol
LogP0.12
Rot. Bonds3

About 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 131946077) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID131946077
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C14H21N5O/c1-9(6-18-8-16-7-17-18)14(20)19-12-2-3-13(19)11-5-15-4-10(11)12/h7-13,15H,2-6H2,1H3/t9?,10-,11+,12-,13+
InChIKeyPOFRIDPLGWGJNV-LZJXMMRTSA-N
XLogP0.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43595364
1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43595366
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43596058
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 43603791
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 66208896
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66209285
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66209288
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66212269
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66212854
1-(4,4-Dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66243127
1-(4-Amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 104440123
1-(4-Amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 120317887

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 131946077) is 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is CC(Cn1cncn1)C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12.
What is the InChIKey of 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is POFRIDPLGWGJNV-LZJXMMRTSA-N. The full InChI is InChI=1S/C14H21N5O/c1-9(6-18-8-16-7-17-18)14(20)19-12-2-3-13(19)11-5-15-4-10(11)12/h7-13,15H,2-6H2,1H3/t9?,10-,11+,12-,13+.
What are the key properties of 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 275.36 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 131946077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).