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

C16H23N3 — CID 97458960

IUPAC(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1cc(CN2CC[C@H]3[C@H]2CCN3CC2CC2)ccn1
InChIInChI=1S/C16H23N3/c1-2-13(1)11-18-9-5-16-15(18)6-10-19(16)12-14-3-7-17-8-4-14/h3-4,7-8,13,15-16H,1-2,5-6,9-12H2/t15-,16+/m0/s1
InChIKeyNLTQSRQDROGRTN-JKSUJKDBSA-N
MW257.38 g/mol
LogP2.14
Rot. Bonds4

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

(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97458960) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97458960
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1cc(CN2CC[C@H]3[C@H]2CCN3CC2CC2)ccn1
InChIInChI=1S/C16H23N3/c1-2-13(1)11-18-9-5-16-15(18)6-10-19(16)12-14-3-7-17-8-4-14/h3-4,7-8,13,15-16H,1-2,5-6,9-12H2/t15-,16+/m0/s1
InChIKeyNLTQSRQDROGRTN-JKSUJKDBSA-N
XLogP2.14
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
1-(cyclobutylmethyl)-4-(pyridin-4-ylmethyl)piperazine
CID 171130429
(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97475406
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460772
[(3aS,6aR)-1-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459133
(3aS,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386430
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131643849

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97458960) is (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is c1cc(CN2CC[C@H]3[C@H]2CCN3CC2CC2)ccn1.
What is the InChIKey of (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is NLTQSRQDROGRTN-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-13(1)11-18-9-5-16-15(18)6-10-19(16)12-14-3-7-17-8-4-14/h3-4,7-8,13,15-16H,1-2,5-6,9-12H2/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 257.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97458960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).