2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone

C23H40N6O — CID 164688015

IUPAC2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3nc(C)nc3[C@@H](N)C(C)C)C2)[C@@H]2CCCCN21
InChIInChI=1S/C23H40N6O/c1-5-8-19-17-11-18(20-9-6-7-10-28(19)20)13-27(12-17)21(30)14-29-23(22(24)15(2)3)25-16(4)26-29/h15,17-20,22H,5-14,24H2,1-4H3/t17-,18+,19-,20-,22-/m0/s1
InChIKeyXPYVQHBBHQCHKB-XCRACJGTSA-N
MW416.61 g/mol
LogP2.74
Rot. Bonds6

About 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone (PubChem CID 164688015) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
PubChem CID164688015
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3nc(C)nc3[C@@H](N)C(C)C)C2)[C@@H]2CCCCN21
InChIInChI=1S/C23H40N6O/c1-5-8-19-17-11-18(20-9-6-7-10-28(19)20)13-27(12-17)21(30)14-29-23(22(24)15(2)3)25-16(4)26-29/h15,17-20,22H,5-14,24H2,1-4H3/t17-,18+,19-,20-,22-/m0/s1
InChIKeyXPYVQHBBHQCHKB-XCRACJGTSA-N
XLogP2.74
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone?
The IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone (CID 164688015) is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone.
What is the SMILES notation for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone?
The canonical SMILES for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3nc(C)nc3[C@@H](N)C(C)C)C2)[C@@H]2CCCCN21.
What is the InChIKey of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone?
The InChIKey is XPYVQHBBHQCHKB-XCRACJGTSA-N. The full InChI is InChI=1S/C23H40N6O/c1-5-8-19-17-11-18(20-9-6-7-10-28(19)20)13-27(12-17)21(30)14-29-23(22(24)15(2)3)25-16(4)26-29/h15,17-20,22H,5-14,24H2,1-4H3/t17-,18+,19-,20-,22-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone?
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone has a molecular weight of 416.61 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone is sourced from PubChem (CID 164688015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).