(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

C27H31N3O2 — CID 24747512

IUPAC(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C27H31N3O2/c31-26(29-18-16-28(17-19-29)23-11-5-2-6-12-23)24-13-7-10-22-14-15-30(27(32)25(22)24)20-21-8-3-1-4-9-21/h1-12,22,24-25H,13-20H2/t22-,24-,25+/m1/s1
InChIKeyWQKLKJKVWBVHIK-GPXOXTDOSA-N
MW429.56 g/mol
LogP3.58
Rot. Bonds4

About (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (PubChem CID 24747512) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
PubChem CID24747512
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C27H31N3O2/c31-26(29-18-16-28(17-19-29)23-11-5-2-6-12-23)24-13-7-10-22-14-15-30(27(32)25(22)24)20-21-8-3-1-4-9-21/h1-12,22,24-25H,13-20H2/t22-,24-,25+/m1/s1
InChIKeyWQKLKJKVWBVHIK-GPXOXTDOSA-N
XLogP3.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The IUPAC name of (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (CID 24747512) is (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CCN1Cc1ccccc1.
What is the InChIKey of (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The InChIKey is WQKLKJKVWBVHIK-GPXOXTDOSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-26(29-18-16-28(17-19-29)23-11-5-2-6-12-23)24-13-7-10-22-14-15-30(27(32)25(22)24)20-21-8-3-1-4-9-21/h1-12,22,24-25H,13-20H2/t22-,24-,25+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one has a molecular weight of 429.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is sourced from PubChem (CID 24747512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).