3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one

C19H23N3O4S — CID 129373882

IUPAC3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)15-10-13-6-7-14(11-15)22(13)18(23)8-9-21-12-20-17-5-3-2-4-16(17)19(21)24/h2-5,12-15H,6-11H2,1H3/t13-,14+,15?
InChIKeyWCCPCOKABKANCD-YIONKMFJSA-N
MW389.48 g/mol
LogP1.35
Rot. Bonds4

About 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 129373882) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID129373882
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)15-10-13-6-7-14(11-15)22(13)18(23)8-9-21-12-20-17-5-3-2-4-16(17)19(21)24/h2-5,12-15H,6-11H2,1H3/t13-,14+,15?
InChIKeyWCCPCOKABKANCD-YIONKMFJSA-N
XLogP1.35
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one with MolForge

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Related Compounds

3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one
CID 126850611
3-[3-oxo-3-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propyl]quinazolin-4-one
CID 121186033
3-[3-[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121152128
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128984837
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124698567
3-[3-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124692808
3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95852150
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one (CID 129373882) is 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one is CS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is WCCPCOKABKANCD-YIONKMFJSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-27(25,26)15-10-13-6-7-14(11-15)22(13)18(23)8-9-21-12-20-17-5-3-2-4-16(17)19(21)24/h2-5,12-15H,6-11H2,1H3/t13-,14+,15?.
What are the key properties of 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 389.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 129373882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).