(4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C23H25N3O2 — CID 24747359

IUPAC(4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H25N3O2/c27-22(25-15-18-8-5-12-24-14-18)20-10-4-9-19-11-13-26(23(28)21(19)20)16-17-6-2-1-3-7-17/h1-9,12,14,19-21H,10-11,13,15-16H2,(H,25,27)/t19-,20-,21+/m1/s1
InChIKeyPMMNKUWMSUZIFG-NJYVYQBISA-N
MW375.47 g/mol
LogP2.94
Rot. Bonds5

About (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747359) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747359
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H25N3O2/c27-22(25-15-18-8-5-12-24-14-18)20-10-4-9-19-11-13-26(23(28)21(19)20)16-17-6-2-1-3-7-17/h1-9,12,14,19-21H,10-11,13,15-16H2,(H,25,27)/t19-,20-,21+/m1/s1
InChIKeyPMMNKUWMSUZIFG-NJYVYQBISA-N
XLogP2.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747359) is (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is PMMNKUWMSUZIFG-NJYVYQBISA-N. The full InChI is InChI=1S/C23H25N3O2/c27-22(25-15-18-8-5-12-24-14-18)20-10-4-9-19-11-13-26(23(28)21(19)20)16-17-6-2-1-3-7-17/h1-9,12,14,19-21H,10-11,13,15-16H2,(H,25,27)/t19-,20-,21+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-benzyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).