2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

C16H27N5O2 — CID 120984548

IUPAC2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCOCC(N)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H27N5O2/c1-23-11-13(17)16(22)20-8-5-6-12(10-20)15-19-18-14-7-3-2-4-9-21(14)15/h12-13H,2-11,17H2,1H3
InChIKeyBDPPCQAETWCYQA-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.68
Rot. Bonds4

About 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 120984548) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID120984548
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCOCC(N)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H27N5O2/c1-23-11-13(17)16(22)20-8-5-6-12(10-20)15-19-18-14-7-3-2-4-9-21(14)15/h12-13H,2-11,17H2,1H3
InChIKeyBDPPCQAETWCYQA-UHFFFAOYSA-N
XLogP0.68
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (CID 120984548) is 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is COCC(N)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is BDPPCQAETWCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-23-11-13(17)16(22)20-8-5-6-12(10-20)15-19-18-14-7-3-2-4-9-21(14)15/h12-13H,2-11,17H2,1H3.
What are the key properties of 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 321.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 120984548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).