4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one

C18H24N6O2 — CID 137212873

IUPAC4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]cn1)N1Cc2ccnn2CCC1CN1CCCCC1
InChIInChI=1S/C18H24N6O2/c25-17-10-16(19-13-20-17)18(26)23-12-15-4-6-21-24(15)9-5-14(23)11-22-7-2-1-3-8-22/h4,6,10,13-14H,1-3,5,7-9,11-12H2,(H,19,20,25)
InChIKeyGJDNXFAEZUNTEQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.87
Rot. Bonds3

About 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one

4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one (PubChem CID 137212873) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one
PubChem CID137212873
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]cn1)N1Cc2ccnn2CCC1CN1CCCCC1
InChIInChI=1S/C18H24N6O2/c25-17-10-16(19-13-20-17)18(26)23-12-15-4-6-21-24(15)9-5-14(23)11-22-7-2-1-3-8-22/h4,6,10,13-14H,1-3,5,7-9,11-12H2,(H,19,20,25)
InChIKeyGJDNXFAEZUNTEQ-UHFFFAOYSA-N
XLogP0.87
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methyl-1,3-oxazol-5-yl)-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131695429
(2-methylfuran-3-yl)-[6-(morpholin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131695501
4-(pyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 137147273
cyclopropane;6-oxo-1H-pyrimidine-4-carboxylic acid
CID 175268591
1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone
CID 131696096
[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 131695062
N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide
CID 131695319
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
N-[[5-(2-cyclopentylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methyl]methanesulfonamide
CID 131694538
1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone
CID 131694577
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828

Frequently Asked Questions

What is the IUPAC name of 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one (CID 137212873) is 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one is O=C(c1cc(=O)[nH]cn1)N1Cc2ccnn2CCC1CN1CCCCC1.
What is the InChIKey of 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is GJDNXFAEZUNTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-17-10-16(19-13-20-17)18(26)23-12-15-4-6-21-24(15)9-5-14(23)11-22-7-2-1-3-8-22/h4,6,10,13-14H,1-3,5,7-9,11-12H2,(H,19,20,25).
What are the key properties of 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one?
4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 356.43 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137212873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).