(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H22N4OS — CID 72842974

IUPAC(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccnc4ccccc34)C2)N1Cc1cscn1
InChIInChI=1S/C21H22N4OS/c26-21-16-5-6-18(25(21)11-17-13-27-14-23-17)12-24(10-16)9-15-7-8-22-20-4-2-1-3-19(15)20/h1-4,7-8,13-14,16,18H,5-6,9-12H2/t16-,18+/m0/s1
InChIKeyNFPNSGYPPFQFAE-FUHWJXTLSA-N
MW378.50 g/mol
LogP3.31
Rot. Bonds4

About (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72842974) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72842974
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccnc4ccccc34)C2)N1Cc1cscn1
InChIInChI=1S/C21H22N4OS/c26-21-16-5-6-18(25(21)11-17-13-27-14-23-17)12-24(10-16)9-15-7-8-22-20-4-2-1-3-19(15)20/h1-4,7-8,13-14,16,18H,5-6,9-12H2/t16-,18+/m0/s1
InChIKeyNFPNSGYPPFQFAE-FUHWJXTLSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713760
(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127266
(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72906095
(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72860393
(1S,5R)-3-(6-hydroxyhexyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70733377
(1R,5S)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138394
(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72869841
(1S,5R)-3-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749625
(1S,5R)-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70758572
(1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70781689
3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604591
(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775080

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72842974) is (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(Cc3ccnc4ccccc34)C2)N1Cc1cscn1.
What is the InChIKey of (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is NFPNSGYPPFQFAE-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21-16-5-6-18(25(21)11-17-13-27-14-23-17)12-24(10-16)9-15-7-8-22-20-4-2-1-3-19(15)20/h1-4,7-8,13-14,16,18H,5-6,9-12H2/t16-,18+/m0/s1.
What are the key properties of (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 378.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72842974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).