(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

C25H34N2O4 — CID 59990884

IUPAC(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
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1=C[C@]2(O)[C@H](C(=O)N3CCCCC3)CCN2C1=O
InChIInChI=1S/C25H34N2O4/c1-16-9-10-17-7-3-4-8-18(17)21(16)22(28)19-15-25(31)20(11-14-27(25)23(19)29)24(30)26-12-5-2-6-13-26/h9-10,15-18,20-21,31H,2-8,11-14H2,1H3/t16-,17+,18-,20-,21?,25-/m0/s1
InChIKeyBNMJJLTZWXOJOZ-ZVLMPQBMSA-N
MW426.56 g/mol
LogP2.67
Rot. Bonds3

About (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

(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 (PubChem CID 59990884) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59990884
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(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
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1=C[C@]2(O)[C@H](C(=O)N3CCCCC3)CCN2C1=O
InChIInChI=1S/C25H34N2O4/c1-16-9-10-17-7-3-4-8-18(17)21(16)22(28)19-15-25(31)20(11-14-27(25)23(19)29)24(30)26-12-5-2-6-13-26/h9-10,15-18,20-21,31H,2-8,11-14H2,1H3/t16-,17+,18-,20-,21?,25-/m0/s1
InChIKeyBNMJJLTZWXOJOZ-ZVLMPQBMSA-N
XLogP2.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.67
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1=C[C@]2(O)[C@H](C(=O)N3CCCCC3)CCN2C1=O.
What is the InChIKey of (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?
The InChIKey is BNMJJLTZWXOJOZ-ZVLMPQBMSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-16-9-10-17-7-3-4-8-18(17)21(16)22(28)19-15-25(31)20(11-14-27(25)23(19)29)24(30)26-12-5-2-6-13-26/h9-10,15-18,20-21,31H,2-8,11-14H2,1H3/t16-,17+,18-,20-,21?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.56 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59990884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).