[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate

C28H43N3O4S — CID 58850124

IUPAC[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCC4CCCCC4C3)CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H43N3O4S/c1-22-8-7-11-26(31(22)36(33,34)27-12-3-2-4-13-27)21-35-28(32)29-18-15-25(16-19-29)30-17-14-23-9-5-6-10-24(23)20-30/h2-4,12-13,22-26H,5-11,14-21H2,1H3/t22-,23?,24?,26-/m1/s1
InChIKeyKGIPWFYPWVAPSM-BVUDCHSKSA-N
MW517.74 g/mol
LogP4.73
Rot. Bonds5

About [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate

[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate (PubChem CID 58850124) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
PubChem CID58850124
Molecular FormulaC28H43N3O4S
Molecular Weight517.74 g/mol
Exact Mass517.30
IUPAC Name[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCC4CCCCC4C3)CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H43N3O4S/c1-22-8-7-11-26(31(22)36(33,34)27-12-3-2-4-13-27)21-35-28(32)29-18-15-25(16-19-29)30-17-14-23-9-5-6-10-24(23)20-30/h2-4,12-13,22-26H,5-11,14-21H2,1H3/t22-,23?,24?,26-/m1/s1
InChIKeyKGIPWFYPWVAPSM-BVUDCHSKSA-N
XLogP4.73
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate (CID 58850124) is [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate is C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCC4CCCCC4C3)CC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
The InChIKey is KGIPWFYPWVAPSM-BVUDCHSKSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-22-8-7-11-26(31(22)36(33,34)27-12-3-2-4-13-27)21-35-28(32)29-18-15-25(16-19-29)30-17-14-23-9-5-6-10-24(23)20-30/h2-4,12-13,22-26H,5-11,14-21H2,1H3/t22-,23?,24?,26-/m1/s1.
What are the key properties of [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate has a molecular weight of 517.74 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58850124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).