2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid

C21H27N5O3 — CID 176500127

About 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid

2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (PubChem CID 176500127) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
• PubChem CID: 176500127
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
• SMILES: O=C(O)CN1C[C@H]2C[C@@H](n3cc(-c4ccncc4)nn3)[C@H](OCC3CC3)C[C@H]2C1
• InChI: InChI=1S/C21H27N5O3/c27-21(28)12-25-9-16-7-19(20(8-17(16)10-25)29-13-14-1-2-14)26-11-18(23-24-26)15-3-5-22-6-4-15/h3-6,11,14,16-17,19-20H,1-2,7-10,12-13H2,(H,27,28)/t16-,17+,19-,20-/m1/s1
• InChIKey: SJKPNRZWCOWANS-PIKOESSRSA-N
• XLogP: 2.10
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?

The IUPAC name of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (CID 176500127) is 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.

What is the SMILES notation for 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?

The canonical SMILES for 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is O=C(O)CN1C[C@H]2C[C@@H](n3cc(-c4ccncc4)nn3)[C@H](OCC3CC3)C[C@H]2C1.

What is the InChIKey of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?

The InChIKey is SJKPNRZWCOWANS-PIKOESSRSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-21(28)12-25-9-16-7-19(20(8-17(16)10-25)29-13-14-1-2-14)26-11-18(23-24-26)15-3-5-22-6-4-15/h3-6,11,14,16-17,19-20H,1-2,7-10,12-13H2,(H,27,28)/t16-,17+,19-,20-/m1/s1.

What are the key properties of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?

2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid has a molecular weight of 397.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is sourced from PubChem (CID 176500127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).