(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide

C24H36N2O4 — CID 142058826

IUPAC(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESC1=C[C@H]2CCCCC2CC1.CCCCN(C)C(=O)[C@@H]1CCN2C(=O)C(C=O)=CC12O
InChIInChI=1S/C14H20N2O4.C10H16/c1-3-4-6-15(2)13(19)11-5-7-16-12(18)10(9-17)8-14(11,16)20;1-2-6-10-8-4-3-7-9(10)5-1/h8-9,11,20H,3-7H2,1-2H3;1,5,9-10H,2-4,6-8H2/t11-,14?;9-,10?/m00/s1
InChIKeyQQXWVALEZAHVIO-RGJRWRKQSA-N
MW416.56 g/mol
LogP3.06
Rot. Bonds5

About (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide

(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (PubChem CID 142058826) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID142058826
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESC1=C[C@H]2CCCCC2CC1.CCCCN(C)C(=O)[C@@H]1CCN2C(=O)C(C=O)=CC12O
InChIInChI=1S/C14H20N2O4.C10H16/c1-3-4-6-15(2)13(19)11-5-7-16-12(18)10(9-17)8-14(11,16)20;1-2-6-10-8-4-3-7-9(10)5-1/h8-9,11,20H,3-7H2,1-2H3;1,5,9-10H,2-4,6-8H2/t11-,14?;9-,10?/m00/s1
InChIKeyQQXWVALEZAHVIO-RGJRWRKQSA-N
XLogP3.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 142058826) is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is C1=C[C@H]2CCCCC2CC1.CCCCN(C)C(=O)[C@@H]1CCN2C(=O)C(C=O)=CC12O.
What is the InChIKey of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is QQXWVALEZAHVIO-RGJRWRKQSA-N. The full InChI is InChI=1S/C14H20N2O4.C10H16/c1-3-4-6-15(2)13(19)11-5-7-16-12(18)10(9-17)8-14(11,16)20;1-2-6-10-8-4-3-7-9(10)5-1/h8-9,11,20H,3-7H2,1-2H3;1,5,9-10H,2-4,6-8H2/t11-,14?;9-,10?/m00/s1.
What are the key properties of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 416.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;(1R)-N-butyl-6-formyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 142058826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).