(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C18H21N3 — CID 24743514

IUPAC(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C[C@H]2CCN(c3ccc(-c4ccncc4)cc3)[C@H]2C1
InChIInChI=1S/C18H21N3/c1-20-12-16-8-11-21(18(16)13-20)17-4-2-14(3-5-17)15-6-9-19-10-7-15/h2-7,9-10,16,18H,8,11-13H2,1H3/t16-,18+/m1/s1
InChIKeyKWHLVZWQXNLEQH-AEFFLSMTSA-N
MW279.39 g/mol
LogP2.89
Rot. Bonds2

About (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 24743514) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID24743514
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C[C@H]2CCN(c3ccc(-c4ccncc4)cc3)[C@H]2C1
InChIInChI=1S/C18H21N3/c1-20-12-16-8-11-21(18(16)13-20)17-4-2-14(3-5-17)15-6-9-19-10-7-15/h2-7,9-10,16,18H,8,11-13H2,1H3/t16-,18+/m1/s1
InChIKeyKWHLVZWQXNLEQH-AEFFLSMTSA-N
XLogP2.89
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 24743514) is (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1C[C@H]2CCN(c3ccc(-c4ccncc4)cc3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is KWHLVZWQXNLEQH-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H21N3/c1-20-12-16-8-11-21(18(16)13-20)17-4-2-14(3-5-17)15-6-9-19-10-7-15/h2-7,9-10,16,18H,8,11-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 279.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 24743514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).