1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid

C26H40N4O4 — CID 172912125

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid
SMILESCc1cccc(N2CCN(CC(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)CC2)c1.O=CO
InChIInChI=1S/C25H38N4O2.CH2O2/c1-19-5-4-6-22(13-19)27-11-9-26(10-12-27)18-25(31)29-16-20-14-23(28-7-2-3-8-28)24(30)15-21(20)17-29;2-1-3/h4-6,13,20-21,23-24,30H,2-3,7-12,14-18H2,1H3;1H,(H,2,3)/t20-,21+,23-,24-;/m1./s1
InChIKeySRPQZIHTRUBIAG-HTBXTVNKSA-N
MW472.63 g/mol
LogP1.51
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid (PubChem CID 172912125) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid
PubChem CID172912125
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid
SMILESCc1cccc(N2CCN(CC(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)CC2)c1.O=CO
InChIInChI=1S/C25H38N4O2.CH2O2/c1-19-5-4-6-22(13-19)27-11-9-26(10-12-27)18-25(31)29-16-20-14-23(28-7-2-3-8-28)24(30)15-21(20)17-29;2-1-3/h4-6,13,20-21,23-24,30H,2-3,7-12,14-18H2,1H3;1H,(H,2,3)/t20-,21+,23-,24-;/m1./s1
InChIKeySRPQZIHTRUBIAG-HTBXTVNKSA-N
XLogP1.51
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid (CID 172912125) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid is Cc1cccc(N2CCN(CC(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)CC2)c1.O=CO.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid?
The InChIKey is SRPQZIHTRUBIAG-HTBXTVNKSA-N. The full InChI is InChI=1S/C25H38N4O2.CH2O2/c1-19-5-4-6-22(13-19)27-11-9-26(10-12-27)18-25(31)29-16-20-14-23(28-7-2-3-8-28)24(30)15-21(20)17-29;2-1-3/h4-6,13,20-21,23-24,30H,2-3,7-12,14-18H2,1H3;1H,(H,2,3)/t20-,21+,23-,24-;/m1./s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid has a molecular weight of 472.63 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid is sourced from PubChem (CID 172912125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).