(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

C24H34N2O4 — CID 59990859

IUPAC(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
SMILESCCN(CC)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/C24H34N2O4/c1-4-25(5-2)23(29)19-12-13-26-22(28)18(14-24(19,26)30)21(27)20-15(3)10-11-16-8-6-7-9-17(16)20/h10-11,14-17,19-20,30H,4-9,12-13H2,1-3H3/t15-,16+,17-,19-,20?,24-/m0/s1
InChIKeyQMLSTAWBGFYOSA-AZBMRYMYSA-N
MW414.55 g/mol
LogP2.53
Rot. Bonds5

About (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

(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 (PubChem CID 59990859) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 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]-N,N-diethyl-8-hydroxy-5-oxo-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]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID59990859
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name(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
SMILESCCN(CC)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/C24H34N2O4/c1-4-25(5-2)23(29)19-12-13-26-22(28)18(14-24(19,26)30)21(27)20-15(3)10-11-16-8-6-7-9-17(16)20/h10-11,14-17,19-20,30H,4-9,12-13H2,1-3H3/t15-,16+,17-,19-,20?,24-/m0/s1
InChIKeyQMLSTAWBGFYOSA-AZBMRYMYSA-N
XLogP2.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.53
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'}

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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]-N,N-diethyl-8-hydroxy-5-oxo-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]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 59990859) is (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.
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]-N,N-diethyl-8-hydroxy-5-oxo-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]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is CCN(CC)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]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is QMLSTAWBGFYOSA-AZBMRYMYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-4-25(5-2)23(29)19-12-13-26-22(28)18(14-24(19,26)30)21(27)20-15(3)10-11-16-8-6-7-9-17(16)20/h10-11,14-17,19-20,30H,4-9,12-13H2,1-3H3/t15-,16+,17-,19-,20?,24-/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]-N,N-diethyl-8-hydroxy-5-oxo-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]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.53, 5 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]-N,N-diethyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 59990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).