(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

C23H32N2O4 — CID 59990881

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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCNC(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O
InChIInChI=1S/C23H32N2O4/c1-3-11-24-21(27)18-10-12-25-22(28)17(13-23(18,25)29)20(26)19-14(2)8-9-15-6-4-5-7-16(15)19/h8-9,13-16,18-19,29H,3-7,10-12H2,1-2H3,(H,24,27)/t14-,15+,16-,18-,19?,23-/m0/s1
InChIKeyDCAHJTYGBQCZMM-MBUCVYHRSA-N
MW400.52 g/mol
LogP2.19
Rot. Bonds5

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-propyl-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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide (PubChem CID 59990881) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 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-propyl-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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID59990881
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCNC(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O
InChIInChI=1S/C23H32N2O4/c1-3-11-24-21(27)18-10-12-25-22(28)17(13-23(18,25)29)20(26)19-14(2)8-9-15-6-4-5-7-16(15)19/h8-9,13-16,18-19,29H,3-7,10-12H2,1-2H3,(H,24,27)/t14-,15+,16-,18-,19?,23-/m0/s1
InChIKeyDCAHJTYGBQCZMM-MBUCVYHRSA-N
XLogP2.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide with MolForge

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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-propyl-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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 59990881) 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-propyl-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-propyl-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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide is CCCNC(=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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is DCAHJTYGBQCZMM-MBUCVYHRSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-3-11-24-21(27)18-10-12-25-22(28)17(13-23(18,25)29)20(26)19-14(2)8-9-15-6-4-5-7-16(15)19/h8-9,13-16,18-19,29H,3-7,10-12H2,1-2H3,(H,24,27)/t14-,15+,16-,18-,19?,23-/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-propyl-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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 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-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 59990881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).