2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C22H23N5O3S — CID 71129052

IUPAC2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N2C3CC[C@@H]2CN(S(=O)(=O)c2ccccc2)C3)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C22H23N5O3S/c1-25-21(28)13-20(16-9-11-23-12-10-16)24-22(25)27-17-7-8-18(27)15-26(14-17)31(29,30)19-5-3-2-4-6-19/h2-6,9-13,17-18H,7-8,14-15H2,1H3/t17-,18?/m1/s1
InChIKeyOAQZPOZFSARRTR-QNSVNVJESA-N
MW437.53 g/mol
LogP1.88
Rot. Bonds4

About 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 71129052) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID71129052
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N2C3CC[C@@H]2CN(S(=O)(=O)c2ccccc2)C3)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C22H23N5O3S/c1-25-21(28)13-20(16-9-11-23-12-10-16)24-22(25)27-17-7-8-18(27)15-26(14-17)31(29,30)19-5-3-2-4-6-19/h2-6,9-13,17-18H,7-8,14-15H2,1H3/t17-,18?/m1/s1
InChIKeyOAQZPOZFSARRTR-QNSVNVJESA-N
XLogP1.88
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 71129052) is 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(N2C3CC[C@@H]2CN(S(=O)(=O)c2ccccc2)C3)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is OAQZPOZFSARRTR-QNSVNVJESA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-25-21(28)13-20(16-9-11-23-12-10-16)24-22(25)27-17-7-8-18(27)15-26(14-17)31(29,30)19-5-3-2-4-6-19/h2-6,9-13,17-18H,7-8,14-15H2,1H3/t17-,18?/m1/s1.
What are the key properties of 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 437.53 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 71129052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).