(4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C21H26Cl2N2O2 — CID 24747506

IUPAC(4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C21H26Cl2N2O2/c1-2-3-10-24-20(26)16-6-4-5-15-9-11-25(21(27)19(15)16)13-14-7-8-17(22)18(23)12-14/h4-5,7-8,12,15-16,19H,2-3,6,9-11,13H2,1H3,(H,24,26)/t15-,16-,19+/m1/s1
InChIKeySBXFNBUEEIXBMA-MDZRGWNJSA-N
MW409.36 g/mol
LogP4.45
Rot. Bonds6

About (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747506) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747506
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name(4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C21H26Cl2N2O2/c1-2-3-10-24-20(26)16-6-4-5-15-9-11-25(21(27)19(15)16)13-14-7-8-17(22)18(23)12-14/h4-5,7-8,12,15-16,19H,2-3,6,9-11,13H2,1H3,(H,24,26)/t15-,16-,19+/m1/s1
InChIKeySBXFNBUEEIXBMA-MDZRGWNJSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747506) is (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is SBXFNBUEEIXBMA-MDZRGWNJSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2/c1-2-3-10-24-20(26)16-6-4-5-15-9-11-25(21(27)19(15)16)13-14-7-8-17(22)18(23)12-14/h4-5,7-8,12,15-16,19H,2-3,6,9-11,13H2,1H3,(H,24,26)/t15-,16-,19+/m1/s1.
What are the key properties of (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 409.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-butyl-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).