(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide

C26H38N2O4 — CID 59990899

IUPAC(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O
InChIInChI=1S/C26H38N2O4/c1-4-13-27(14-5-2)25(31)21-12-15-28-24(30)20(16-26(21,28)32)23(29)22-17(3)10-11-18-8-6-7-9-19(18)22/h10-11,16-19,21-22,32H,4-9,12-15H2,1-3H3/t17-,18+,19-,21-,22?,26-/m0/s1
InChIKeySMDOFZOIWNOYNZ-QZIUGTAVSA-N
MW442.60 g/mol
LogP3.31
Rot. Bonds7

About (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide

(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide (PubChem CID 59990899) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID59990899
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O
InChIInChI=1S/C26H38N2O4/c1-4-13-27(14-5-2)25(31)21-12-15-28-24(30)20(16-26(21,28)32)23(29)22-17(3)10-11-18-8-6-7-9-19(18)22/h10-11,16-19,21-22,32H,4-9,12-15H2,1-3H3/t17-,18+,19-,21-,22?,26-/m0/s1
InChIKeySMDOFZOIWNOYNZ-QZIUGTAVSA-N
XLogP3.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide with MolForge

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Related Compounds

(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid
CID 134828011
CJ-16,367
CID 9931680
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990854
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990859
methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59990868
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990871
methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59990879
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990881
(7R,8S)-2-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolizin-3-one
CID 59990884
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990890
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990893
(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde
CID 142058786

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 59990899) is (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide is CCCN(CCC)C(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O.
What is the InChIKey of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is SMDOFZOIWNOYNZ-QZIUGTAVSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-4-13-27(14-5-2)25(31)21-12-15-28-24(30)20(16-26(21,28)32)23(29)22-17(3)10-11-18-8-6-7-9-19(18)22/h10-11,16-19,21-22,32H,4-9,12-15H2,1-3H3/t17-,18+,19-,21-,22?,26-/m0/s1.
What are the key properties of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-N,N-dipropyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 59990899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).