[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone

C26H34N4O2 — CID 172658705

IUPAC[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C4CCNCC4)cc3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C26H34N4O2/c1-32-24-15-22-17-30(16-21(22)14-23(24)29-25-4-2-3-11-28-25)26(31)20-7-5-18(6-8-20)19-9-12-27-13-10-19/h2-8,11,19,21-24,27H,9-10,12-17H2,1H3,(H,28,29)/t21-,22+,23-,24-/m1/s1
InChIKeyQJXUARHOVIUWQF-UEQSERJNSA-N
MW434.58 g/mol
LogP3.53
Rot. Bonds5

About [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone

[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone (PubChem CID 172658705) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
PubChem CID172658705
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C4CCNCC4)cc3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C26H34N4O2/c1-32-24-15-22-17-30(16-21(22)14-23(24)29-25-4-2-3-11-28-25)26(31)20-7-5-18(6-8-20)19-9-12-27-13-10-19/h2-8,11,19,21-24,27H,9-10,12-17H2,1H3,(H,28,29)/t21-,22+,23-,24-/m1/s1
InChIKeyQJXUARHOVIUWQF-UEQSERJNSA-N
XLogP3.53
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone (CID 172658705) is [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone is CO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C4CCNCC4)cc3)C[C@H]2C[C@H]1Nc1ccccn1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone?
The InChIKey is QJXUARHOVIUWQF-UEQSERJNSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-32-24-15-22-17-30(16-21(22)14-23(24)29-25-4-2-3-11-28-25)26(31)20-7-5-18(6-8-20)19-9-12-27-13-10-19/h2-8,11,19,21-24,27H,9-10,12-17H2,1H3,(H,28,29)/t21-,22+,23-,24-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone?
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone has a molecular weight of 434.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone is sourced from PubChem (CID 172658705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).