(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C42H45N3O5 — CID 135555846

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135555846) has the molecular formula C42H45N3O5 and a molecular weight of 671.84 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 135555846
• Molecular Formula: C42H45N3O5
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.34
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C42H45N3O5/c1-27-23-34-40(42(50)45(41(34)49)31-18-21-44(22-19-31)25-28-9-3-2-4-10-28)35(26-46)39(27)38(48)17-15-30(36-13-7-8-20-43-36)24-29-14-16-37(47)33-12-6-5-11-32(29)33/h2-14,16,20,24,31,34-35,38,40,46-48H,15,17-19,21-23,25-26H2,1H3/b30-24-/t34-,35+,38-,40-/m1/s1
• InChIKey: ICRDCGPZOKENBE-XSVCNXSCSA-N
• XLogP: 6.22
• TPSA: 114.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135555846) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1.

What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is ICRDCGPZOKENBE-XSVCNXSCSA-N. The full InChI is InChI=1S/C42H45N3O5/c1-27-23-34-40(42(50)45(41(34)49)31-18-21-44(22-19-31)25-28-9-3-2-4-10-28)35(26-46)39(27)38(48)17-15-30(36-13-7-8-20-43-36)24-29-14-16-37(47)33-12-6-5-11-32(29)33/h2-14,16,20,24,31,34-35,38,40,46-48H,15,17-19,21-23,25-26H2,1H3/b30-24-/t34-,35+,38-,40-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 671.84 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135555846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).