(1R,8S)-6-[(4aR,8aS)-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

C25H36N2O4 — CID 163597658

IUPAC(1R,8S)-6-[(4aR,8aS)-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)C3CC=C[C@H]4CCCC[C@H]34)=C[C@]12O
InChIInChI=1S/C25H36N2O4/c1-3-13-26(14-4-2)24(30)21-12-15-27-23(29)20(16-25(21,27)31)22(28)19-11-7-9-17-8-5-6-10-18(17)19/h7,9,16-19,21,31H,3-6,8,10-15H2,1-2H3/t17-,18+,19?,21+,25+/m1/s1
InChIKeyGUWLTQCNOJRYMY-IKCSGPSGSA-N
MW428.57 g/mol
LogP3.06
Rot. Bonds7

About (1R,8S)-6-[(4aR,8aS)-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-[(4aR,8aS)-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 163597658) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1R,8S)-6-[(4aR,8aS)-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-[(4aR,8aS)-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 CID163597658
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name(1R,8S)-6-[(4aR,8aS)-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)C3CC=C[C@H]4CCCC[C@H]34)=C[C@]12O
InChIInChI=1S/C25H36N2O4/c1-3-13-26(14-4-2)24(30)21-12-15-27-23(29)20(16-25(21,27)31)22(28)19-11-7-9-17-8-5-6-10-18(17)19/h7,9,16-19,21,31H,3-6,8,10-15H2,1-2H3/t17-,18+,19?,21+,25+/m1/s1
InChIKeyGUWLTQCNOJRYMY-IKCSGPSGSA-N
XLogP3.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.06
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-[(4aR,8aS)-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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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-6-[(4aR,8aS)-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-[(4aR,8aS)-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 163597658) is (1R,8S)-6-[(4aR,8aS)-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-[(4aR,8aS)-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-[(4aR,8aS)-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)C3CC=C[C@H]4CCCC[C@H]34)=C[C@]12O.
What is the InChIKey of (1R,8S)-6-[(4aR,8aS)-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 GUWLTQCNOJRYMY-IKCSGPSGSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-3-13-26(14-4-2)24(30)21-12-15-27-23(29)20(16-25(21,27)31)22(28)19-11-7-9-17-8-5-6-10-18(17)19/h7,9,16-19,21,31H,3-6,8,10-15H2,1-2H3/t17-,18+,19?,21+,25+/m1/s1.
What are the key properties of (1R,8S)-6-[(4aR,8aS)-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-[(4aR,8aS)-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 428.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-6-[(4aR,8aS)-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 163597658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).