(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide

C28H42N2O4 — CID 59990854

IUPAC(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCCN(CCCC)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/C28H42N2O4/c1-4-6-15-29(16-7-5-2)27(33)23-14-17-30-26(32)22(18-28(23,30)34)25(31)24-19(3)12-13-20-10-8-9-11-21(20)24/h12-13,18-21,23-24,34H,4-11,14-17H2,1-3H3/t19-,20+,21-,23-,24?,28-/m0/s1
InChIKeyXEKOENPDCBDCNP-JCAMIGDCSA-N
MW470.65 g/mol
LogP4.09
Rot. Bonds9

About (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-dibutyl-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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (PubChem CID 59990854) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 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-dibutyl-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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID59990854
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCCN(CCCC)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/C28H42N2O4/c1-4-6-15-29(16-7-5-2)27(33)23-14-17-30-26(32)22(18-28(23,30)34)25(31)24-19(3)12-13-20-10-8-9-11-21(20)24/h12-13,18-21,23-24,34H,4-11,14-17H2,1-3H3/t19-,20+,21-,23-,24?,28-/m0/s1
InChIKeyXEKOENPDCBDCNP-JCAMIGDCSA-N
XLogP4.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.09
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-dibutyl-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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 59990854) is (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N,N-dibutyl-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-dibutyl-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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is CCCCN(CCCC)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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is XEKOENPDCBDCNP-JCAMIGDCSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-4-6-15-29(16-7-5-2)27(33)23-14-17-30-26(32)22(18-28(23,30)34)25(31)24-19(3)12-13-20-10-8-9-11-21(20)24/h12-13,18-21,23-24,34H,4-11,14-17H2,1-3H3/t19-,20+,21-,23-,24?,28-/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-dibutyl-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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 470.65 g/mol, XLogP of 4.09, 9 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-dibutyl-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 59990854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).