(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

C22H30N2O4 — CID 59990871

IUPAC(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
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1=C[C@]2(O)[C@H](C(=O)N(C)C)CCN2C1=O
InChIInChI=1S/C22H30N2O4/c1-13-8-9-14-6-4-5-7-15(14)18(13)19(25)16-12-22(28)17(21(27)23(2)3)10-11-24(22)20(16)26/h8-9,12-15,17-18,28H,4-7,10-11H2,1-3H3/t13-,14+,15-,17-,18?,22-/m0/s1
InChIKeyKXJWHDKJOPCFAI-GDPMERBASA-N
MW386.49 g/mol
LogP1.75
Rot. Bonds3

About (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

(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 (PubChem CID 59990871) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 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-N,N-dimethyl-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]-8-hydroxy-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID59990871
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(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
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1=C[C@]2(O)[C@H](C(=O)N(C)C)CCN2C1=O
InChIInChI=1S/C22H30N2O4/c1-13-8-9-14-6-4-5-7-15(14)18(13)19(25)16-12-22(28)17(21(27)23(2)3)10-11-24(22)20(16)26/h8-9,12-15,17-18,28H,4-7,10-11H2,1-3H3/t13-,14+,15-,17-,18?,22-/m0/s1
InChIKeyKXJWHDKJOPCFAI-GDPMERBASA-N
XLogP1.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.75
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]-8-hydroxy-N,N-dimethyl-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]-8-hydroxy-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 59990871) is (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.
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-N,N-dimethyl-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]-8-hydroxy-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is C[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1=C[C@]2(O)[C@H](C(=O)N(C)C)CCN2C1=O.
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-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is KXJWHDKJOPCFAI-GDPMERBASA-N. The full InChI is InChI=1S/C22H30N2O4/c1-13-8-9-14-6-4-5-7-15(14)18(13)19(25)16-12-22(28)17(21(27)23(2)3)10-11-24(22)20(16)26/h8-9,12-15,17-18,28H,4-7,10-11H2,1-3H3/t13-,14+,15-,17-,18?,22-/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-N,N-dimethyl-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]-8-hydroxy-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 1.75, 3 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-N,N-dimethyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 59990871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).