(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C19H25N3S — CID 70764615

IUPAC(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)s1
InChIInChI=1S/C19H25N3S/c1-15-4-7-19(23-15)14-22-12-17-5-6-18(22)13-21(11-17)10-16-3-2-8-20-9-16/h2-4,7-9,17-18H,5-6,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyDXTMQJFEENPSGX-ZWKOTPCHSA-N
MW327.50 g/mol
LogP3.55
Rot. Bonds4

About (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70764615) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70764615
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)s1
InChIInChI=1S/C19H25N3S/c1-15-4-7-19(23-15)14-22-12-17-5-6-18(22)13-21(11-17)10-16-3-2-8-20-9-16/h2-4,7-9,17-18H,5-6,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyDXTMQJFEENPSGX-ZWKOTPCHSA-N
XLogP3.55
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459194
2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile
CID 72913238
6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 156603154
3-phenyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2,4-oxadiazole
CID 72941255
(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72850715
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70777376
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585
(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 91302705

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70764615) is (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)s1.
What is the InChIKey of (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is DXTMQJFEENPSGX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N3S/c1-15-4-7-19(23-15)14-22-12-17-5-6-18(22)13-21(11-17)10-16-3-2-8-20-9-16/h2-4,7-9,17-18H,5-6,10-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 327.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70764615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).