6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione

C20H26N6O3 — CID 166423482

IUPAC6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2C3CCC2CN(C(=O)c2cc(C4CCCC4)[nH]n2)C3)[nH]c1=O
InChIInChI=1S/C20H26N6O3/c1-24-18(27)9-17(21-20(24)29)26-13-6-7-14(26)11-25(10-13)19(28)16-8-15(22-23-16)12-4-2-3-5-12/h8-9,12-14H,2-7,10-11H2,1H3,(H,21,29)(H,22,23)
InChIKeyPDTQDPDUFDTGPM-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.95
Rot. Bonds3

About 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione

6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 166423482) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID166423482
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2C3CCC2CN(C(=O)c2cc(C4CCCC4)[nH]n2)C3)[nH]c1=O
InChIInChI=1S/C20H26N6O3/c1-24-18(27)9-17(21-20(24)29)26-13-6-7-14(26)11-25(10-13)19(28)16-8-15(22-23-16)12-4-2-3-5-12/h8-9,12-14H,2-7,10-11H2,1H3,(H,21,29)(H,22,23)
InChIKeyPDTQDPDUFDTGPM-UHFFFAOYSA-N
XLogP0.95
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 56872114
(5-cyclohexyl-1H-pyrazol-3-yl)-[3-(triazol-1-yl)piperidin-1-yl]methanone
CID 128892235
[(1S,6S)-7-azabicyclo[4.2.0]octan-7-yl]-(5-cyclohexyl-1H-pyrazol-3-yl)methanone
CID 167762565
[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 126901258
1-[1-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945235
(5-cyclohexyl-1H-pyrazol-3-yl)-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone
CID 119033587
1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110253971
2-[(3R)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869432
7-(5-cyclohexyl-1H-pyrazole-3-carbonyl)-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 155959274
(5-cyclopropyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone
CID 47403831
(5-cyclopropyl-1H-pyrazol-3-yl)-[(3S)-3-ethoxypiperidin-1-yl]methanone
CID 94199651

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione (CID 166423482) is 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2C3CCC2CN(C(=O)c2cc(C4CCCC4)[nH]n2)C3)[nH]c1=O.
What is the InChIKey of 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is PDTQDPDUFDTGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-24-18(27)9-17(21-20(24)29)26-13-6-7-14(26)11-25(10-13)19(28)16-8-15(22-23-16)12-4-2-3-5-12/h8-9,12-14H,2-7,10-11H2,1H3,(H,21,29)(H,22,23).
What are the key properties of 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione?
6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 398.47 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166423482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).