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

C20H26N6O2 — CID 70786368

IUPAC2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H26N6O2/c27-19-15(12-21-17(22-19)13-5-6-13)20(28)25-10-7-14(8-11-25)18-24-23-16-4-2-1-3-9-26(16)18/h12-14H,1-11H2,(H,21,22,27)
InChIKeyDKIZHKFDMGZCOX-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.99
Rot. Bonds3

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

2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 70786368) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID70786368
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H26N6O2/c27-19-15(12-21-17(22-19)13-5-6-13)20(28)25-10-7-14(8-11-25)18-24-23-16-4-2-1-3-9-26(16)18/h12-14H,1-11H2,(H,21,22,27)
InChIKeyDKIZHKFDMGZCOX-UHFFFAOYSA-N
XLogP1.99
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5,6-dimethyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70711804
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
pyrazolo[1,5-a]pyridin-3-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 70756693
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095
5-[(3R)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 126435275
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 72889793
(3-methyl-1-propylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 72921188
5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 167911206
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 56817989
6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 155507797

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 70786368) is 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one is O=C(c1cnc(C2CC2)[nH]c1=O)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is DKIZHKFDMGZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c27-19-15(12-21-17(22-19)13-5-6-13)20(28)25-10-7-14(8-11-25)18-24-23-16-4-2-1-3-9-26(16)18/h12-14H,1-11H2,(H,21,22,27).
What are the key properties of 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 382.47 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70786368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).