(3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C18H27N3O3 — CID 2747211

IUPAC(3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)c1ccno1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)20-16(22)14-10-12-6-4-5-7-13(12)11-21(14)17(23)15-8-9-19-24-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,20,22)/t12-,13+,14-/m0/s1
InChIKeyCYVJMTFEEKPGJK-MJBXVCDLSA-N
MW333.43 g/mol
LogP2.61
Rot. Bonds2

About (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 2747211) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID2747211
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)c1ccno1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)20-16(22)14-10-12-6-4-5-7-13(12)11-21(14)17(23)15-8-9-19-24-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,20,22)/t12-,13+,14-/m0/s1
InChIKeyCYVJMTFEEKPGJK-MJBXVCDLSA-N
XLogP2.61
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 2747211) is (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)c1ccno1.
What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CYVJMTFEEKPGJK-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)20-16(22)14-10-12-6-4-5-7-13(12)11-21(14)17(23)15-8-9-19-24-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,20,22)/t12-,13+,14-/m0/s1.
What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-N-tert-butyl-2-(1,2-oxazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2747211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).