(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C18H23N3S — CID 97459194

IUPAC(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3Cc2cccnc2)s1
InChIInChI=1S/C18H23N3S/c1-14-4-5-16(22-14)13-21-10-7-17-18(21)6-9-20(17)12-15-3-2-8-19-11-15/h2-5,8,11,17-18H,6-7,9-10,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyFWYOTNZFOQNVDZ-ZWKOTPCHSA-N
MW313.47 g/mol
LogP3.30
Rot. Bonds4

About (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97459194) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97459194
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3Cc2cccnc2)s1
InChIInChI=1S/C18H23N3S/c1-14-4-5-16(22-14)13-21-10-7-17-18(21)6-9-20(17)12-15-3-2-8-19-11-15/h2-5,8,11,17-18H,6-7,9-10,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyFWYOTNZFOQNVDZ-ZWKOTPCHSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812825
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70764615
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459267
(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155835201
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422956
(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124793090
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
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (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) is (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(CN2CC[C@H]3[C@H]2CCN3Cc2cccnc2)s1.
What is the InChIKey of (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is FWYOTNZFOQNVDZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H23N3S/c1-14-4-5-16(22-14)13-21-10-7-17-18(21)6-9-20(17)12-15-3-2-8-19-11-15/h2-5,8,11,17-18H,6-7,9-10,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 313.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97459194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).