6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione

C17H22N6O3 — CID 72935265

IUPAC6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H22N6O3/c24-14-10-12(18-17(26)19-14)16(25)22-8-5-11(6-9-22)15-21-20-13-4-2-1-3-7-23(13)15/h10-11H,1-9H2,(H2,18,19,24,26)
InChIKeyBIYDEPMHBWHCRN-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.40
Rot. Bonds2

About 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 72935265) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID72935265
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H22N6O3/c24-14-10-12(18-17(26)19-14)16(25)22-8-5-11(6-9-22)15-21-20-13-4-2-1-3-7-23(13)15/h10-11H,1-9H2,(H2,18,19,24,26)
InChIKeyBIYDEPMHBWHCRN-UHFFFAOYSA-N
XLogP0.40
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 72935265) is 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BIYDEPMHBWHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-14-10-12(18-17(26)19-14)16(25)22-8-5-11(6-9-22)15-21-20-13-4-2-1-3-7-23(13)15/h10-11H,1-9H2,(H2,18,19,24,26).
What are the key properties of 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 358.40 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72935265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).